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NO Peak no. Ret.Time(min) Putative metabolite name Metabolite Class Mol formula ES(+) Theor m/z ES(+) Found m/z m/z error (ppm) MS/MS ES(+) fragments MS/MS ES(+) CE (eV) Species detected before References Identification level (A-D) InChI InChI Key CID Database comparisons
1 n0658 1.00 104.0396 104.0396 67.0038 58.0167 97.0139 85.0139 30
2 n0001 1.40 Choline Vitamin C5H14NO 104.1070 104.1069 0.88 104.1069 60.0818 58.0662 59.0736 20 A InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N 305 MassBank
3 n0002 1.50 L-Serine Amino acid C3H7NO3 106.1 106.1 60.0 20 A InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N 5951 MassBank
4 n0020 1.65 L-Aspartic acid Amino acid C4H7NO4 134.0448 134.0448 0.12 134.0448 74.0244 70.0301 88.0395 20 A InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N 5960 MassBank
5 n1320 2.34 Uracil Nucleotide C4H4N2O2 113.0 113.0 96.1 69.2 70.1 20 Zea mays Suzuki, R. et al., Chemical and Pharmaceutical Bulletin (2007) 153-155 B InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N 1174 KNApSAcK
6 n1490 1.56 L-Proline Amino acid C5H9NO2 116.0706 116.0705 0.91 116.0705 70.0633 55.0530 20 A InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N 145742 MassBank
7 n0004 1.65 L-Valine Amino acid C5H11NO2 118.0863 118.0861 1.24 118.0861 72.0792 55.0541 70.0663 20 A InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N 6287 MassBank
8 n1628 1.50 Asparagine Amino acid C4H8N2O3 133.0608 133.0603 3.55 133.0603 74.0242 70.0294 87.0555 20 A DCXYFEDJOCDNAF-REOHCLBHSA-N 6267 MassBank
9 n0005 1.06 119.0590 119.0590 56.0196 97.0507 70.0353 83.0348 10
10 n0006 1.52 L-Threonine Amino acid C4H9NO3 120.0655 120.0651 3.52 120.0651 56.0503 74.0603 94.0402 59.0501 20 A InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N 6288 MassBank
11 n0659 1.60 121.1 121.1 94.0 67.0 52.0 60.1 30
12 n0892 3.74 Benzamidine C7H8N2 121.2 121.2 104.1 78.1 20 A InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) PXXJHWLDUBFPOL-UHFFFAOYSA-N 2332 MassBank
13 n0012 2.34 Nicotinic Acid Vitamin C6H5NO2 124.0393 124.0396 2.40 124.0396 80.0502 53.0394 108.0447 78.0347 20 Homo sapiens Bogan, K. L. et al., Annual Review of Nutrition (2008) 115-130 C InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N 938 MassBank
14 n0013 1.00 124.2 124.2 75.7 20
15 mc40136 1.51 127.1 127.1 69.1 20
16 mc47080 1.44 129.2 129.2 83.0 56.5 78.4 20
17 n0014 1.48 Pyroglutamic acid Amino acid C5H7NO3 130.0499 130.0498 0.54 130.0498 84.0451 56.0504 69.0707 86.0979 20 Arabidopsis thaliana Fiehn, O. et al., Nature Biotechnology (2000) 1157-1161 C InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N 7405 MassBank
18 n0015 9.75 130.0665 130.0665 84.0810 57.0703 30
19 n0016 1.65 L-Pipecolate Amino acid C6H11NO2 130.0863 130.0862 0.43 130.0862 84.0814 68.9984 82.0656 85.0854 20 A InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s HXEACLLIILLPRG-YFKPBYRVSA-N 6931663 MassBank
20 n0894 1.60 L-Isoleucine Amino acid C6H13NO2 132.1019 132.1017 1.56 132.1017 86.0975 69.0709 74.0242 56.9654 20 A InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N 6306 MassBank
21 n0893 2.35 L-Leucine Amino acid C6H13NO2 132.1019 132.1018 0.80 132.1018 86.0972 69.0708 57.0583 20 A InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N 6106 MassBank
22 n0019 2.23 134.0 134.0 74.0 70.0 88.0 20
23 n0895 2.33 Adenine Vitamin C5H5N5 136.0618 136.0619 0.95 136.0619 119.0350 82.0247 67.0301 94.0405 30 A InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N 190 METLIN
24 n0896 3.51 136.0749 136.0749 91.0549 119.0341 110.0339 94.0403 30
25 mc49640-1 1.55 136.2 136.2 119.0 92.3 94.0 20
26 n0897 1.56 Trigonelline Alkaloid C7H7NO2 138.0550 138.0550 0.33 138.0550 92.0502 94.0658 78.0346 93.0564 30 Fenugreek Zhou, J. et al., Current Medicinal Chemistry (2012) 3523-3531 A InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N 5570 MassBank
27 mc37275 1.49 139.2 139.2 111.0 30
28 mc13043-4 1.00 144.0 144.0 84.4 30
29 mc22213 0.99 144.1 144.1 103.0 20
30 n0660 1.60 144.1014 144.1014 59.0661 84.0817 69.0349 81.0329 30
31 n0025 1.47 146.0 146.0 86.0 69.8 70.2 76.0 20
32 n0661 1.55 146.1 146.1 100.0 20
33 n0662 9.30 Indole-3-carboxyaldehyde Alkaloid C9H7NO 146.2 146.2 91.2 117.1 40 Escherichia coli Chiy, H. T. et al., Molecular BioSystems (2009) 1192-1103 A InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N 10256 MassBank
34 mc49505 1.43 L-Lysine Amino acid C6H14N2O2 147.1 147.1 84.0 130.3 67.2 20 A InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N 5962 METLIN
35 mc48476-1 7.62 147.1 147.1 91.1 118.9 65.6 76.0 30
36 mc46897-5 1.07 Glutamine Amino acid C5H10N2O3 147.2 147.2 83.8 130.0 69.4 79.7 20 A InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N 5961 MassBank
37 mc49968 1.55 L-Glutamic acid Amino acid C5H9NO4 148.0 148.0 83.9 102.1 53.9 56.1 20 A InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N 33032 MassBank
38 mc50178-1 2.23 O-Acetyl-L-serine Amino acids C5H9NO4 148.0604 148.0603 0.91 148.0603 88.0393 82.4400 78.8400 102.3600 20 Arabidopsis thaliana Saito, K. et al., The Plant Journal (2003) 651-663 C InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 VZXPDPZARILFQX-BYPYZUCNSA-N 99478 MassBank
39 n0029 1.65 L-Methionine Amino acid C5H11NO2S 150.0583 150.0586 1.84 150.0586 56.0507 61.0116 74.0251 87.0267 20 A InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N 6137 METLIN
40 mc32136 2.29 150.1 150.1 56.2 30
41 n0669 8.18 152.9 152.9 110.2 20
42 n0670 8.10 153.0536 153.0536 65.0394 93.0341 110.0348 125.0579 40
43 mc15059 8.18 Vanillin C8H8O3 153.0473 153.0536 6.71 153.0536 65.0394 93.0341 110.0348 125.0579 20 Zea mays Suzuki, R. et al., Chemical and Pharmaceutical Bulletin (2007) 153-155 C InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N 1183 METLIN
44 n0668 1.65 L-Histidine Amino acid C6H9N3O2 156.0768 156.0768 0.30 156.0768 110.0350 93.0232 83.0408 20 A InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N 6274 MassBank
45 mc48750 1.08 156.1 156.1 110.3 95.0 20
46 n0030 4.75 158.0810 158.0810 70.0662 116.0714 66.0059 57.0007 30
47 mc00659 2.24 159.0 159.0 99.0 81.2 10
48 n0671 4.80 Tryptamine Tryptophan metabolite C10H12N2 161.1073 161.1071 1.40 161.1071 144.0808 117.0704 127.0542 70.0663 10 A InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N 1150 KNApSAcK
49 n0672 2.38 162.0757 162.0757 74.0607 103.0400 56.0497 121.0503 30
50 n0032 1.10 162.1 162.1 85.0 30
51 n0673 1.69 L-Carnitine Vitamin C7H15NO3 162.1125 162.1125 0.19 162.1125 103.0394 85.0283 60.0618 122.0940 30 A InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-N 10917 MassBank
52 n2076 18.40 163.0 163.0 134.9 105.1 79.1 77.2 20
53 n0033 1.54 164.2 164.2 88.2 100.2 150.1 118.1 30
54 n0038 7.96 4-Coumaric acid Carboxylic acids C9H8O3 165.0546 165.0544 1.34 165.0544 119.0485 91.0540 147.0435 65.0383 30 Arabidopsis thaliana Nishiyama, Y. et al., Planta (2010) 209-218 A InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N 637542 MassBank
55 n0036 2.34 Phenylpyruvic acid Carboxylic acids C9H8O3 165.0546 165.0545 0.73 165.0545 95.0492 77.0388 123.0447 146.9749 50 D InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) BTNMPGBKDVTSJY-UHFFFAOYSA-N 997 HMDB
56 n0037 1.64 2,6-diformyl-4-methylphenol C9H8O3 165.0546 165.0545 0.73 165.0545 95.0498 77.0396 123.0442 119.0497 40 D InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3 ZBOUXALQDLLARY-UHFFFAOYSA-N 81744
57 mc50137 3.62 L-Phenylalanine Amino acid C9H11NO2 166.1 166.1 120.1 103.1 76.9 91.1 20 A InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N 6140 MassBank
58 mc41169 1.48 167.9 167.9 97.0 20
59 n0905-1 1.50 168.1014 168.1014 68.9831 83.0347 127.0240 110.0080 30
60 mc46318 1.39 Pyridoxine Vitamin C8H11NO3 170.1 170.1 134.5 152.2 124.1 106.1 30 A InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N 1054 KNApSAcK
61 n0675 1.51 171.0 171.0 96.0 30
62 mc28079 2.26 173.2 173.2 112.9 10
63 n0045 7.54 174.1 174.1 128.0 146.0 65.3 72.1 40
64 mc35153 1.36 175.0 175.0 112.3 69.8 20
65 n0046 1.14 L-Arginine Amino acid C6H14N4O2 175.0 175.0 116.1 158.2 130.0 65.4 30 A InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N 6322 MassBank
66 n0677 9.70 IAA Hormones C10H9NO2 176.0706 176.0706 0.03 176.0706 130.0641 20 Zea mays Rivier, L. et al., Journal of Plant Growth Regulation (1986) 1-16 A InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N 802 KNApSAcK
67 mc37614 6.85 177.0 177.0 88.9 40
68 n0906 1.62 Serotonin Tryptophan metabolite C10H12N2O 177.1022 177.1015 4.20 177.1015 160.0750 132.0803 115.0545 105.2000 20 A InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N 5202 METLIN
69 n0681 6.63 178.0 178.0 150.2 92.0 122.8 139.9 20
70 mc41263 6.00 178.1 178.1 149.9 95.2 134.8 20
71 n0048 2.32 Gluconolactone C6H10O6 179.0550 179.0546 2.33 179.0546 57.0350 69.0346 97.0294 112.0752 30 Andrographis paniculata Mishra, S. K. et al., Preparative Biochemistry and Biotechnology (2013) 481-499 C InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 PHOQVHQSTUBQQK-SQOUGZDYSA-N 7027 METLIN
72 n0051 13.50 Caffeic acid Organic acid C9H8O4 181.0495 181.0501 3.30 181.0501 163.0485 135.0288 107.2583 91.1063 20 A InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N 689043 MassBank
73 n0907 6.76 Caffeic acid derivative 181.0 181.0501 181.0 98.0 135.2 56.3 91.1 20 B
74 n1297 20.00 181.1 181.1 107.0 76.7 78.8 20
75 mc01673 4.74 181.3 181.3 137.2 93.6 98.8 20
76 n0058 1.65 182.0 182.0 91.1 95.0 123.0 76.8 40
77 mc01795-1 2.29 L-Tyrosine Amino acid C9H11NO3 182.1 182.1 95.2 91.0 136.0 76.8 20 A InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N 6057 MassBank
78 n0908 13.40 182.1907 182.1907 135.1163 97.9687 56.9427 163.1108 20
79 n0059 8.31 183.1 183.1 77.0 139.9 68.8 30
80 n0684 3.17 183.8 183.8 148.0 166.1 66.2 70.6 30
81 mc49891 0.98 184.0461 184.0461 82.9983 101.0085 124.0241 68.9830 30
82 n0060 10.50 184.1147 184.1147 61.0119 81.0707 97.9691 125.0794 40
83 mc13309-1 1.54 184.2 184.2 165.9 85.6 30
84 n2066 3.20 Pyridoxate_1 Vitamin C8H9NO4 184.2 184.2 148.0 166.2 137.8 30 Arabidopsis thaliana Szydlowski, N. et al., The Plant Journal (2013) 40-52 B MassBank
85 n0686 2.22 Pyridoxate_2 Vitamin C8H9NO4 184.2 184.2 148.0 166.2 30 Arabidopsis thaliana Szydlowski, N. et al., The Plant Journal (2013) 40-52 B MassBank
86 n0687 2.38 186.9 186.9 112.9 95.1 171.0 73.2 20
87 mc03825 9.33 189.0 189.0 97.0 105.0 20
88 n2001 1.63 189.2 189.2 84.1 30
89 mc22167 1.60 N-Acetyl-L-glutamic acid C7H11NO5 190.2 190.2 84.8 130.0 173.1 30 Mouse Harper, M. S. et al., Food and Chemical Toxicology (2009) 2723-2729 B InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N 70914 MassBank
90 n0689 1.55 Diaminopimelic acid C7H14N2O4 191.2 191.2 84.2 128.0 173.0 30 B InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-UHFFFAOYSA-N 865 METLIN
91 n0065 7.49 5-Hydroxyindoleacetic acid Tryptophan metabolite C10H9NO3 192.0655 192.0655 0.10 192.0655 146.0596 128.0490 132.0440 91.0800 20 C InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N 1826 METLIN
92 n0070 12.60 193.0 193.0 149.2 20
93 n0068 5.77 193.0 193.0 87.1 147.0 30
94 n0691 6.13 Scopoletin C10H8O4 193.0495 193.0500 2.42 193.0500 105.0703 133.0643 115.0544 79.0549 40 Triticum durum Moheb, A. et al., Phytochemistry (2011) 2294–2307 C InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N 5280460 MassBank
95 n0690 7.10 Carpacin C11H12O3 193.0859 193.0859 0.11 193.0859 161.0591 133.0644 55.0192 79.0545 30 D InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+ OTRFVHWXENKCEG-ONEGZZNKSA-N 5281763 KNApSAcK
96 n0913 15.50 193.1 193.1 119.1 175.2 109.1 95.1 30
97 n0695 9.90 195.1 195.1 135.4 107.0 93.4 79.2 30
98 n1302 8.35 Ferulic acid Organic acid C10H10O4 195.0652 195.0653 0.59 195.0653 145.0278 117.0326 89.0397 177.0539 20 A InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N 445858 MassBank
99 mc38044 12.19 Lyratyl acetate C12H18O2 195.1380 195.1377 1.32 195.1377 81.0705 135.0427 107.0480 149.5279 20 D InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+ MYZPBDIATBBLPX-JXMROGBWSA-N 6427141 METLIN
100 n0075 6.58 3-(2-Hydroxyethyl)-4-methyl-1,2,3,4-pentanetetrol C8H18O5 195.1214 195.1231 0.30 195.1231 89.0600 150.0907 135.0434 108.0462 40 Thevetia peruviana Abe, F.et al., Phytochemistry (1996) 161-163 D
101 mc33566-4 12.21 195.3 195.3 91.1 79.1 163.1 105.0 40
102 n0699 5.88 N-Acetyldopamine C10H13NO3 196.0968 196.0969 0.41 196.0969 150.0915 108.0437 80.0507 114.9473 30 D InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) OFSAJYZMIPNPHE-UHFFFAOYSA-N 100526 METLIN
103 mc47326-1 6.66 196.2 196.2 150.2 70.7 95.2 135.1 30
104 n0701 7.86 196.9 196.9 179.3 161.3 103.1 93.0 30
105 n1081 8.28 Acetosyringone C10H12O4 197.0808 197.0803 2.73 197.0803 105.0335 77.0399 103.4400 50 D InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 OJOBTAOGJIWAGB-UHFFFAOYSA-N 17198 METLIN
106 n2067 9.10 197.1144 197.1144 131.0026 98.9774 114.9479 151.0370 30
107 mc35077 0.99 198.3 198.3 83.2 30
108 n0915 21.00 199.1690 199.1690 69.0709 55.0547 111.1176 66.9600 20
109 n0078 11.30 203.1174 203.1174 144.0802 131.0000 89.0000 40
110 n0919 4.90 L-Tryptophan Amino acid C11H12N2O2 205.0972 205.0970 0.76 205.0970 146.0594 118.0649 188.0709 159.0934 20 A nChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N 6305 MassBank
111 n0704 1.59 205.1167 205.1167 82.0643 128.0694 74.0225 170.0771 50
112 mc22146 0.97 205.3 205.3 101.3 40
113 mc00522-1 2.32 205.8 205.8 99.8 30
114 mc21936-2 1.55 206.1 206.1 145.9 20
115 n0083 9.56 206.1 206.1 145.9 147.2 164.9 77.6 20
116 n0085 2.35 206.1 206.1 83.0 73.2 146.1 40
117 n0087 9.82 206.3 206.3 146.9 91.1 145.2 177.2 20
118 mc32114 1.55 206.3 206.3 60.0 30
119 n0086 2.34 DL-Indole-3-lactic acid (3-Indolelactic acid) C11H11NO3 206.3 206.3 188.1 170.1 160.1 40 B InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N 92904 METLIN
120 n0921 7.46 207.1 207.1 131.1 189.2 174.2 157.2 50
121 n0922 15.30 207.2 207.2 131.1 189.2 174.2 157.2 50
122 n0705 1.39 207.2059 207.2059 104.1064 86.2800 101.0400 166.0800 20
123 n0088 4.89 208.1 208.1 162.1 144.2 116.3 89.2 20
124 n0706 11.00 209.2 209.2 109.0 91.1 74.8 136.1 20
125 mc09070 18.36 209.4 209.4 81.2 30
126 n0924 5.71 210.1 210.1 136.4 111.0 195.1 99.0 20
127 n0923 1.63 210.1 210.1 87.4 20
128 n0925 19.20 210.1 210.1 87.4 20
129 n0707 5.72 210.1 210.1 87.4 194.2 164.2 66.5 20
130 mc37346 5.25 211.0 211.0 152.2 30
131 n0926 7.63 211.1 211.1 148.8 90.8 170.2 64.9 20
132 n0708 6.87 DIMBOA C9H9NO5 212.0 212.0 166.2 194.1 149.1 151.1 138.2 30 Zea mays Shailesh, R. et al.,Chemical Communications (1996) 1321-1321 B InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 GDNZNIJPBQATCZ-UHFFFAOYSA-N 2358 KNApSAcK
133 n2068 6.11 212.0 212.0 166.0 62.9 68.9 80.2 30
134 mc00725 4.52 212.1 212.1 89.3 20
135 n0927 6.00 Elaeokanine C C12H21NO2 212.1645 212.1645 0.03 212.1645 194.1535 166.1588 152.2000 131.0005 20 D InChI=1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/t9-,11+,12+/m1/s1 JWTAWEGUCCQPAM-USWWRNFRSA-N 442855 METLIN
136 n0711 14.80 Modiolin C12H20O3 213.1485 213.1483 1.04 213.1483 67.0551 81.0703 93.0705 135.1153 20 Modiolus modiolus Tunkijjanukij, S. et al., Developmental & Comparative Immunology (1998) 139-150 D
137 n0710 12.20 7-Oxo-11-dodecenoic acid Fatty Acids C12H20O3 212.1485 213.1483 1.04 213.1483 93.0705 81.0703 67.0551 107.0838 30 Thea sinensis Kajiwara, T. et al., Agricultural and Biological Chemistry (1977) 827-832 D InChI=1S/C12H20O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h2H,1,3-10H2,(H,14,15) CDSFEDLMFNBDBT-UHFFFAOYSA-N 4374065 METLIN
138 n0091 1.65 215.0 215.0 116.0 99.0 83.0 69.8 30
139 n0713 7.64 215.2 215.2 114.0 73.1 79.0 68.6 20
140 n0712 1.62 215.2 215.2 71.9 30
141 n0092 7.61 218.2 218.2 200.2 88.1 106.1 70.1 20
142 n0093 2.34 219.3 219.3 84.0 201.8 86.3 110.3 30
143 n0094 1.65 219.3 219.3 84.0 201.8 86.3 110.3 30
144 n0098 4.67 D-Pantothenic acid Vitamin C9H17NO5 220.1179 220.1180 0.23 220.1180 90.0553 124.0760 202.1092 184.0976 20 Arabidopsis thaliana Kupke, T. et al., The Journal of Biological Chemistry (2003) 38229-38237 A InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N 6613 MassBank
145 n0718 2.89 221.0922 221.0922 130.0800 157.4400 91.4400 106.8000 30
146 n0100 4.24 221.2 221.2 130.1 157.4 91.4 106.8 30
147 n0720 4.97 221.2 221.2 130.1 157.4 91.4 106.8 30
148 mc05039 12.01 221.2 221.2 147.1 118.9 91.0 20
149 n0721 8.56 222.3 222.3 177.2 163.2 145.1 89.5 20
150 n0722 8.09 222.3 222.3 177.2 163.2 145.1 89.5 20
151 mc39536 13.41 224.2 224.2 97.1 94.7 30
152 n0725 2.23 224.2 224.2 97.1 94.7 30
153 SA 6.70 Sinapic acid Carboxylic acids C11H12O5 225.0757 225.0758 0.22 225.0758 147.0461 207.0628 85.0294 175.0397 30 Brassica oleracea Khattab, R. et al., Journal of the American Oil Chemists' Society (2010) 147-155 A InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ PCMORTLOPMLEFB-ONEGZZNKSA-N 637775 METLIN
154 n0101 8.30 225.1 225.1 147.1 207.1 192.1 175.1 20
155 n0935 8.31 225.2 225.2 147.1 207.1 192.1 175.1 30
156 mc42721 7.92 226.1 226.1 166.1 110.0 20
157 n0936 6.94 Ethyl syringate C11H14O5 227.0914 227.0917 1.33 227.0917 181.0512 140.0469 73.0292 209.0846 30 D InChI=1S/C11H14O5/c1-4-16-11(13)7-5-8(14-2)10(12)9(6-7)15-3/h5-6,12H,4H2,1-3H3 WKUVKFZZCHINKG-UHFFFAOYSA-N 19845 METLIN
158 n1310 5.14 227.1575 227.1575 96.0812 114.0917 69.0706 209.1645 20
159 mc22239 1.51 227.2 227.2 84.2 20
160 n0102 4.53 227.2 227.2 84.2 191.2 173.1 109.1 40
161 n0104 5.22 227.4 227.4 209.4 96.0 114.1 30
162 mc15278 6.18 227.9 227.9 147.2 163.1 204.2 91.1 50
163 n0937 20.20 Halaminol A C14H29NO 228.2322 228.2323 0.48 228.2323 116.1070 57.0714 95.0850 72.0463 30 Haliclona Clark, R. J. et al., Journal of Natural Products (2001) 1568-1571 D InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3/t13-,14+/m0/s1 KLWPMNOQFSPVII-UONOGXRCSA-N 10059639 METLIN
164 mc42244 10.55 228.3 228.3 177.2 89.3 117.0 145.1 20
165 n0966 8.67 228.3 228.3 177.2 89.3 117.0 145.1 20
166 n0106 2.44 Pro-Leu Polypeptide C11H20N2O3 229.1547 229.1542 2.06 229.1542 142.0863 70.0661 124.0751 175.0458 40 D InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16) ZKQOUHVVXABNDG-UHFFFAOYSA-N 3527720 METLIN
167 n0105 13.60 229.3 229.3 135.0 106.9 103.1 105.5 20
168 n0942 16.20 230.2 230.2 57.1 62.1 71.1 212.2 20
169 n0941 11.10 230.2480 230.2480 212.2365 57.0706 62.0612 85.1008 20
170 n0731 11.70 230.4 230.4 212.2 62.0 99.0 20
171 mc49498 11.82 230.4 230.4 212.2 62.0 99.0 20
172 mc43902 4.95 231.1 231.1 114.1 69.4 213.1 30
173 n0733 10.70 233.1 233.1 187.4 105.0 159.2 145.2 20
174 n0734 15.10 233.1 233.1 187.4 105.0 159.2 145.2 20
175 n0732 13.80 Nalidixic acid C12H12N2O3 233.1 233.1 187.4 104.1 159.2 20 B InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) MHWLWQUZZRMNGJ-UHFFFAOYSA-N 4421 MassBank
176 n0735 14.10 233.1 233.1 215.3 145.2 159.2 173.3 30
177 n0737 18.50 233.1 233.1 215.3 145.2 159.2 173.3 30
178 n0943 8.08 234.2063 234.2063 186.1846 88.0757 122.0820 56.0506 30
179 n0945 6.59 N-Coumaroylputrescine Phenolamides C13H18N2O2 235.1441 235.1441 0.02 235.1441 147.0433 119.0495 72.0815 30 Triticum durum Moheb, A. et al., Phytochemistry (2011) 2294–2307 C InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5+ CJHDBEPXEKGBDW-VMPITWQZSA-N 6439562 METLIN
180 n0739 1.55 235.1651 235.1651 118.0856 84.0814 173.0957 201.0114 40
181 mc28656 7.05 236.2 236.2 147.1 20
182 n0108 2.58 237.1 237.1 116.0 148.0 131.0 178.0 20
183 mc13862 5.03 237.2 237.2 145.9 20
184 mc13862-2 2.55 237.2 237.2 146.0 20
185 mc17442 12.65 237.2 237.2 149.2 40
186 n0741 2.32 238.0920 238.0920 160.0594 220.0801 132.0657 73.0282 30
187 n2020 7.46 238.2 238.2 220.2 160.2 72.0 84.6 30
188 n0109 6.68 238.3 238.3 177.2 145.0 88.8 192.2 30
189 n0111 7.57 239.2 239.2 147.2 119.0 91.1 20
190 n1317 7.28 239.2 239.2 147.0 119.0 91.1 145.4 30
191 n0110 7.14 239.3 239.3 147.1 91.3 118.9 88.1 20
192 n0949 1.61 241.2 241.2 196.3 168.2 144.2 104.0 30
193 n1316 1.15 243.1 243.1 104.2 203.1 154.2 62.0 20
194 n0112 4.25 243.1087 243.1087 110.0358 127.0541 189.0557 57.0360 40
195 n0743 9.11 244.0919 244.0919 142.9716 171.0024 136.0324 131.0026 30
196 n0744 14.10 245.1 245.1 184.9 199.2 20
197 n0745 9.35 245.1 245.1 184.9 199.2 20
198 n0114 9.49 N-(3-Indolylacetyl)-L-alanine C13H14N2O3 247.0 247.0 130.1 201.2 158.1 30 A InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 FBDCJLXTUCMFLF-QMMMGPOBSA-N 644225 MassBank
199 n0115 2.32 247.0586 247.0586 98.9852 75.0461 130.9993 30
200 n0747 17.70 247.1 247.1 229.3 201.4 165.2 145.3 30
201 n1322 6.11 247.1329 247.1329 187.1107 173.1321 201.1265 229.1121 20
202 n0748 6.11 247.1449 247.1449 146.0361 112.1123 84.0816 174.5651 30
203 n0749 1.55 248.3 248.3 116.5 10
204 mc49054 5.06 248.3 248.3 147.2 204.2 112.0 155.0 10
205 n0954 18.50 249.1 249.1 193.2 136.7 146.8 20
206 n0750 6.48 249.1575 249.1575 147.0439 204.0996 112.1126 131.0006 30
207 n0952 9.41 249.2 249.2 141.3 204.2 187.2 171.2 30
208 n1324 13.30 249.2 249.2 91.1 147.2 119.1 105.1 40
209 mc17692 15.25 251.0 251.0 99.1 20
210 mc41979 2.35 251.2 251.2 83.9 129.8 161.0 187.9 40
211 n0751 12.00 251.3 251.3 177.1 145.1 89.0 133.5 30
212 n0956 3.03 Apodophyllone C12H12O6 253.0707 253.0707 0.14 253.0707 163.0383 127.0378 71.0137 97.0307 40 Eucalyptus apodophylla Menut, C. et al., Phytochemistry (1999) 975-978 D
213 n0957 2.87 253.1277 253.1277 85.0290 97.0293 66.0045 109.0283 20
214 n0960 4.92 254.4 254.4 227.3 208.1 116.2 79.0 30
215 n0959 20.80 254.5 254.5 111.4 219.2 212.3 163.2 20
216 n0119 6.68 255.1 255.1 153.1 135.0 109.1 173.1 20
217 n0120 6.22 255.1 255.1 87.0 97.1 194.1 125.1 20
218 n0961 20.50 255.3 255.3 173.3 213.2 171.1 20
219 n0755 1.61 256.2 256.2 124.1 79.9 152.2 78.0 20
220 n0962 5.23 256.2 256.2 89.1 51.9 133.1 115.0 30
221 mc43214 0.98 257.0 257.0 141.4 40
222 n1325 1.14 257.1 257.1 153.1 173.1 131.1 103.1 30
223 n0124 1.64 sn-Glycero-3-Phosphocholine Phosphorylcholine C8H20NO6P 258.1101 258.1098 1.17 258.1098 104.1071 184.0727 124.9993 86.0966 20 A InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1 SUHOQUVVVLNYQR-MRVPVSSYSA-O 439285 MassBank
224 n0963 1.51 258.4 258.4 104.0 124.9 166.1 60.0 40
225 n0756 1.74 259.2 259.2 97.0 105.0 125.0 184.2 20
226 n1327 1.08 D-Glucose 6-phosphate C6H13O9P 261.0370 261.0373 1.17 261.0373 98.9845 85.0296 109.0267 127.0386 30 Arabidopsis thaliana Giegé, P. et al., The Plant Cell (2003) 2140-2151 C InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 NBSCHQHZLSJFNQ-GASJEMHNSA-N 5958 METLIN
227 n0758 2.27 261.2 261.2 98.9 79.5 159.2 225.2 20
228 n2007 1.51 262.1 262.1 83.6 154.3 226.2 182.1 40
229 n0125 2.23 262.1 262.1 83.6 154.5 147.1 133.0 30
230 n0760 2.23 262.2 262.2 84.0 40
231 n0126 7.85 262.2375 262.2375 200.2002 88.0762 244.2257 57.0709 30
232 n0965 9.64 263.1 263.1 83.1 171.2 143.1 101.1 20
233 n0964 9.94 Austricine C15H18O4 263.3 263.3 245.4 217.1 171.2 105.0 91.2 147.1 20 B InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 YMUOZXZDDBRJEP-UHFFFAOYSA-N 99114 MassBank
234 n0967 1.44 Thiamin Vitamin C12H17N4OS 265.1118 265.1115 0.98 265.1115 122.0710 144.0465 104.1069 81.0450 20 Oryza sativa Villarea, C. P. et al., Plant Foods for Human Nutrition (1989) 287-297 C InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 JZRWCGZRTZMZEH-UHFFFAOYSA-N 1130 MassBank
235 n0130 4.80 N-Feruloylputrescine Phenolamides C14H20N2O3 265.1547 265.1547 0.12 265.1547 177.0543 145.0000 248.3000 117.0329 20 Triticum durum Moheb, A. et al., Phytochemistry (2011) 2294–2307 C InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+ SFUVCMKSYKHYLD-FNORWQNLSA-N 5281796 METLIN
236 n1328 9.51 265.3 265.3 175.2 90.8 142.1 117.4 20
237 n1329 5.80 265.3 265.3 175.2 90.8 142.1 117.4 20
238 n1330 7.74 265.3 265.3 175.2 90.8 142.1 117.4 20
239 n1331 8.53 265.3 265.3 175.2 90.8 142.1 117.4 20
240 mc49980 9.56 Abscisic acid Hormones C15H20O4 265.3 265.3 201.2 229.2 219.1 187.2 20 Zea mays Quarrie, S. A. et al., Planta (1988) 330-339 B InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) JLIDBLDQVAYHNE-UHFFFAOYSA-N 287291 METLIN
241 mc32277 4.44 266.0 266.0 204.2 147.2 40
242 n0763 1.47 266.1216 266.1216 122.0716 144.0480 248.1109 81.0452 20
243 n0765 1.62 266.2 266.2 137.9 182.2 212.2 248.0 20
244 n0131-1 4.32 266.2 266.2 147.0 204.0 30
245 n0132 9.82 266.2 266.2 147.0 204.0 30
246 n0764 4.34 266.2 266.2 147.0 204.0 177.2 81.0 20
247 mc14962 9.38 267.1 267.1 109.2 20
248 mc47860 0.95 267.2 267.2 175.1 82.7 100.9 133.0 20
249 mc22006-1 3.48 268.0 268.0 136.1 152.0 30
250 n0136 3.07 268.1 268.1 152.2 30
251 mc49906 3.37 Adenosine Nucleoside C10H13N5O4 268.2 268.2 136.0 119.0 94.1 20 Zea mays Suzuki, R. et al., Chemical and Pharmaceutical Bulletin (2007) 153-155 A InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N 60961 KNApSAcK
252 n0969 1.63 268.2 268.2 136.1 152.2 65.4 88.9 30
253 n0768 1.07 269.1 269.1 136.2 119.1 163.4 40
254 n0769 18.50 269.1 269.1 205.2 233.3 149.3 78.8 20
255 n2002 13.20 270.1 270.1 88.0 40
256 n0138 1.51 270.1 270.1 88.0 116.0 149.3 226.6 30
257 n0143 2.89 270.2 270.2 85.1 30
258 n0973 11.50 Apigenin Flavonoid C15H10O5 271.1 271. 153.1 243.2 229.1 197.2 119.1 50 A InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N 5280443 MassBank
259 n0974 7.98 271.1 271.1 153.1 243.2 229.1 197.2 50
260 n0976 20.50 271.1 271.1 225.2 243.2 165.2 145.3 20
261 n0144 6.88 12-Hydroxy-6-epi-albrassitriol C15H26O4 271.1904 271.2 0.32 271.1903 114.1000 145.1000 173.5000 79.1000 20 Aspergillus Garlaschelli, L. et al., Tetrahedron (1989) 7371-7378 D KNApSAcK
262 n0771 1.04 272.4 272.4 254.2 99.7 144.6 157.2 20
263 n0145 11.60 Naringenin Flavonoid C15H12O5 273.0 273.0 153.0 119.1 147.1 30 A InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 FTVWIRXFELQLPI-ZDUSSCGKSA-N 439246 MassBank
264 n0146 7.81 Naringenin derivative Flavonoid 273.0 273.0 153.0 215.1 189.0 119.0 30 B
265 n1334 1.05 274.2 274.2 256.2 226.2 202.2 172.2 20
266 n1335 2.38 274.2 274.2 256.2 226.2 202.2 172.2 20
267 n0147 11.00 274.2742 274.2742 256.2632 106.0861 88.0761 70.0658 30
268 n0148 10.20 275.1 275.1 151.1 209.1 260.2 30
269 n0183 6.45 N-(coumaroyl-O-hexoside)-spermidine Phenolamides C22H35N3O7 454.2 454.2 292.2 275.2 204.2 147.2 119.2 91.0 40 Arabidopsis thaliana Jie, L. et al., The plant cell (2009) 318-333 B
270 n0149 2.27 275.2 275.2 112.9 144.0 94.9 98.4 30
271 n1336 11.00 275.3 275.3 257.4 231.4 106.1 88.1 30
272 mc47976-4 2.27 276.1 276.1 147.1 155.4 201.1 84.1 20
273 n0980 7.38 277.0 277.0 147.0 235.2 121.0 91.0 40
274 n0979 5.08 N-Coumaroylagmatine Phenolamides C14H20N4O2 277.0 277.0 147.0 235.2 119.0 91.0 40 Arabidopsis thaliana Muroi, A. et al., Planta (2009) 517-527 B InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+ AKIHYQWCLCDMMI-VMPITWQZSA-N 5280691 METLIN
275 n0774 4.65 277.1542 277.1542 218.0813 190.0862 132.0448 98.9737 30
276 n0150 2.22 L-saccharopine Amino acid C11H20N2O6 277.2 277.2 84.0 213.2 195.2 130.1 40 Arabidopsis thaliana Goyer, A. et al., The Journal of Biological Chemistry (2004) 16947-16953 B InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 ZDGJAHTZVHVLOT-YUMQZZPRSA-N 160556 MassBank
277 n0151 1.62 Glu-Glu Polypeptide C10H16N2O7 277.2 277.2 84.1 213.0 195.2 259.1 130.1 40 B InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 KOSRFJWDECSPRO-WDSKDSINSA-N 439500 MassBank
278 n0152 1.62 277.2 277.2 84.1 213.0 142.0 81.7 30
279 n0775 14.80 277.3 277.3 235.2 259.3 183.2 179.2 30
280 mc45771-1 18.81 277.4 277.4 121.2 163.6 259.1 75.8 20
281 n0777 8.20 278.2325 278.2325 177.0543 145.0276 186.1848 230.2098 10
282 n0155 20.10 278.4 278.4 219.2 203.3 91.0 147.2 20
283 mc46923 9.40 278.4 278.4 219.2 203.3 91.0 147.2 30
284 mc46046 6.07 Ferulic acid derivative 279.1 279.1 149.2 177.1 145.2 20 B
285 n0161 21.80 Linolenic acid Fatty Acids C18H30O2 279.2319 279.2319 0.16 279.2319 81.0705 95.0865 109.1006 261.2794 243.2119 30 Zea mays Yang, X. et al., Theoretical and Applied Genetics (2010) 665-678 C InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- DTOSIQBPPRVQHS-PDBXOOCHSA-N 5280934 HMDB
286 mc48569-1 7.46 280.2 280.2 177.1 88.9 145.4 117.2 30
287 n0164 7.81 280.2 280.2 177.1 89.0 145.7 117.2 20
288 mc40814 18.37 280.3 280.3 81.0 174.1 131.2 93.1 50
289 n0168 19.70 280.5 280.5 263.3 245.3 94.9 161.2 10
290 n0170 5.22 281.2 281.2 162.2 136.0 119.3 142.0 20
291 n0171 7.53 281.2 281.2 167.2 201.2 245.2 156.2 20
292 n0173 21.40 Linoleic?acid Fatty Acids C18H32O2 281.2 281.2 81.1 95.0 263.2 245.2 221.3 30 A InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N 5280450 HMDB
293 n0174 1.64 281.4 281.4 107.2 30
294 n1339 15.90 281.4 281.4 107.2 151.1 90.6 104.8 40
295 mc22763 6.49 283.9 283.9 72.8 40
296 n1342 2.72 Guanosine Nucleoside C10H13N5O5 284.0989 284.0993 1.25 284.0993 152.0566 135.1426 108.7200 20 Zea mays Suzuki, R. et al., Chemical and Pharmaceutical Bulletin (2007) 153-155 A InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 NYHBQMYGNKIUIF-UUOKFMHZSA-N 6802 MassBank
297 n0985 1.63 Crotonoside C10H13N5O5 284.1 284.1 152.2 135.0 238.2 20 B InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9?/m0/s1 MIKUYHXYGGJMLM-DSKATIKOSA-N 65085 METLIN
298 n0176 9.81 Norcinnamolaurine C17H17NO3 284.1281 284.1282 0.28 284.1282 147.0441 121.0649 131.0005 118.9000 20 Cinnamomum Gellert, E. et al., Australian Journal of Chemistry (1970) 2503 - 2516 D InChI=1S/C17H17NO3/c19-13-3-1-11(2-4-13)7-15-14-9-17-16(20-10-21-17)8-12(14)5-6-18-15/h1-4,8-9,15,18-19H,5-7,10H2 IZZKMFBIJVLUFA-UHFFFAOYSA-N 600681 KNApSAcK
299 n0780 3.16 284.1340 284.1340 85.0290 127.0391 97.0284 145.0488 30
300 n0986 8.82 285.5 285.5 114.0 79.0 96.2 137.0 30
301 n1345 14.40 286.3 286.3 225.2 271.2 253.2 182.2 40
302 n0179 14.30 Sakuranetin Phytoalexin C16H14O5 287.1 287.1 167.3 30 A InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 DJOJDHGQRNZXQQ-AWEZNQCLSA-N 73571 MassBank
303 n0178 9.29 287.1 287.1 167.3 149.0 159.0 142.0 30
304 n0180 16.20 288.2886 288.2886 265.1659 88.0764 110.1073 149.1345 30
305 n0987 13.90 288.3 288.3 242.3 270.3 229.0 173.0 30
306 n1347 7.01 289.1 289.1 201.2 229.2 185.2 158.2 30
307 n0782 16.80 289.3 289.3 163.1 107.0 81.0 156.6 30
308 n0181 2.35 290.0 290.0 84.1 50
309 n0182 1.65 290.0 290.0 84.1 50
310 n0988 9.60 290.2686 290.2686 228.2318 272.2585 88.0762 102.0914 30
311 n0783 12.30 2-Amino-1,3,4-hexadecanetriol C16H35NO3 290.2690 290.2691 0.45 290.2691 242.2474 122.0805 88.0760 74.0606 20 Acanthaster planci Kawano, Y. et al., Annalen (1988) 19-24 D
312 mc47553 1.39 N-Coumaroylspermidine Phenolamides C16H25N3O2 292.202 292.2021 0.50 292.2021 147.2400 204.1200 275.1600 71.8800 40 Triticum durum Moheb, A. et al., Phytochemistry (2011) 2294–2307 C KNApSAcK
313 n0792 3.85 293.1494 293.1494 234.0760 206.0803 162.0543 148.0410 40
314 n1354 20.20 3-Oxo-2-(2-entenyl)cyclopentaneoctanoic acid C18H30O3 293.2 293.4 275.3 257.3 239.2 147.1 105.1 20 Zea mays Vick, B. A. et al., Plant Physiology (1984) 458-461 B InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1 BZXZFDKIRZBJEP-JMTMCXQRSA-N 5280729 KNApSAcK
315 n0790 21.10 293.2 293.2 65.1 123.1 243.2 57.1 40
316 n0788 17.40 293.2 293.2 80.9 95.1 109.1 145.1 40
317 n0791 1.62 293.3 293.3 162.0 40
318 n1356 5.87 295.2 295.2 150.2 175.2 123.1 97.1 30
319 n0185 18.90 295.2264 295.2264 179.1422 71.0861 93.0700 107.0856 20
320 n0989 6.12 295.3 295.3 84.1 249.3 166.2 91.2 30
321 n0793 21.51 297.0820 297.0820 291.0512 265.0188 248.9911 207.0306 40
322 n0795 20.00 Hydroxylinoleic acid Fatty Acids C18H32O3 297.2424 297.2427 0.94 297.2427 279.2318 261.2206 71.0865 81.0705 99.0807 30 D
323 n0794 17.10 9-Oxo-12-octadecenoic acid Fatty Acids C18H32O3 297.2424 297.2423 0.41 297.2423 281.0524 265.0191 69.0711 95.0867 40 D
324 n0186 13.40 298.0 298.0 72.2 104.9 250.2 20
325 n0191 7.00 298.1862 298.1862 87.0448 20
326 n0192 5.82 5-Methylthioadenosine C11H15N5O3S 298.0971 298.0973 0.51 298.0973 136.0641 145.0329 20 C InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N 439176 MassBank
327 mc28214-1 1.55 298.3 298.3 152.0 20
328 n0796 4.07 298.3 298.3 152.2 282.1 148.8 70.2 20
329 n0193 1.59 299.3 299.3 184.2 103.2 104.2 30
330 n1369 8.94 300.2 300.2 121.1 199.1 150.2 91.1 30
331 n1368 2.33 300.2 300.2 121.1 199.1 150.2 91.1 30
332 n0991 11.10 301.1 301.1 241.1 269.1 226.1 197.2 30
333 n1371 8.26 301.1 301.1 258.2 286.1 229.2 168.1 50
334 n1370 11.80 Chrysoeriol Flavonoid C16H12O6 301.1 301.1 258.2 286.1 229.2 50 A InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N 5280666 KNApSAcK
335 mc50351-1 13.10 302.3 302.3 284.0 254.4 88.0 30
336 n0993 13.70 Sphinganine C18H39NO2 302.3054 302.3053 0.19 302.3053 284.2930 60.0452 254.2860 266.2878 30 Arabidopsis thaliana Lynch, D. V. et al., New Phytologist (2004) 677-702 C InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 OTKJDMGTUTTYMP-ZWKOTPCHSA-N 91486 MassBank
337 n0194 8.87 302.6 302.6 114.1 74.0 76.8 79.0 20
338 n0195 7.59 302.6 302.6 114.2 74.0 76.8 79.0 30
339 n1372-1 8.02 Quercetin Flavonoid C15H10O7 303.0499 303.0501 0.57 303.0501 153.0166 257.0434 229.0480 137.0227 40 A InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 5280343 MassBank
340 n1372 11.80 Hesperetin Flavonoid C16H14O6 303.0863 303.0862 0.38 303.0862 153.0176 177.0538 145.0284 137.1000 40 Citrus reticulata Andrés-Lacueva, C. et al., Food Chemistry (2007) 1742–1747 C InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 AIONOLUJZLIMTK-AWEZNQCLSA-N 72281 MassBank
341 n0996 21.00 303.1 303.1 137.2 285.2 159.2 122.1 20
342 n0801 12.11 304.1534 304.1534 229.1221 211.1115 151.0084 91.0548 20
343 n1001 5.79 305.1 305.1 288.1 246.1 218.1 203.2 30
344 n1000 1.63 305.1342 305.1342 121.0513 186.0765 204.0839 242.1206 30
345 n0999 2.22 305.1346 305.1346 186.0762 114.0551 142.0862 287.1212 30
346 n0196 10.20 305.2 305.2 146.2 259.1 243.1 102.4 30
347 n1376 5.33 Feruloylagmatine derivative Phenolamides 306.1686 306.1686 0.67 306.1686 247.2000 176.9000 145.2000 117.0000 30 B
348 n1373 4.67 306.2 306.2 144.1 186.2 126.1 99.1 20
349 n1374 8.01 306.2631 306.2631 244.2256 200.1993 132.1015 70.0655 40
350 n0198 8.28 307.0925 307.0925 146.0596 174.0540 128.0501 70.0295 40
351 n0200 12.20 N-Coumaroyltryptamine Tryptophan metabolite C19H18N2O2 307.1 307.1 147.1 91.1 144.2 119.0 20 Zea mays Ishihara, A . et al., Bioscience, Biotechnology, and Biochemistry (2000) 1025-1031 B InChI=1S/C19H18N2O2/c22-16-8-5-14(6-9-16)7-10-19(23)20-12-11-15-13-21-18-4-2-1-3-17(15)18/h1-10,13,21-22H,11-12H2,(H,20,23)/b10-7+ CDMGLLBADMBULG-JXMROGBWSA-N 5458878 METLIN
352 n1377 7.69 N-Feruloylagmatine Phenolamides C15H22N4O3 307.1765 307.1761 1.20 307.1761 177.0534 145.0272 290.1506 72.0804 30 Triticum durum Moheb, A. et al., Phytochemistry (2011) 2294–2307 C InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+ UBMDAKWARMURDL-FNORWQNLSA-N 46173376 METLIN
353 mc35160-1 0.97 307.2 307.2 243.1 225.0 141.1 20
354 n0203 3.04 307.2 307.2 261.1 20
355 n0202 1.64 307.2 307.2 261.1 20
356 n1379 1.63 308.0911 308.0911 76.0220 162.0214 116.0153 179.0471 20
357 n1378 2.33 Glutathione C10H17N3O6S 308.3 308.3 162.1 233.0 215.2 144.0 179.3 20 Arabidopsis thaliana Mhamdi, A. et al., Plant signaling & behavior (2013) B InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N 124886 METLIN
358 n0204 9.21 308.8 308.8 209.4 228.4 79.0 91.4 40
359 n1002 7.11 308.8 308.8 209.4 228.4 79.0 91.4 40
360 n0206 18.00 309.4 309.4 165.0 67.1 93.2 119.1 30
361 n0804 1.63 N-acetylneuraminic acid C11H19NO9 310.1133 310.1134 0.46 310.1134 292.1026 274.0924 232.0815 226.0697 20 Asterias rubens Martensen, I. et al., European Journal of Biochemistry (2001) 5157-5166 C InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 SQVRNKJHWKZAKO-LUWBGTNYSA-N 439197 MassBank
362 n0803 2.22 310.3 310.3 292.3 274.3 248.3 176.3 20
363 n0805 4.17 310.3 310.3 292.3 274.3 248.3 176.3 20
364 n1003 4.71 N(2),N(2)-Dimethylguanosine C12H17N5O5 312.0 312.0 180.0 20 B InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 RSPURTUNRHNVGF-IOSLPCCCSA-N 92919 METLIN
365 n1382 6.01 312.1293 312.1293 85.0295 127.0382 105.1080 259.0277 30
366 n0207 6.05 312.1655 312.1655 85.0288 127.0392 145.0493 97.0286 20
367 n2023 14.31 312.2 312.2 85.2 127.1 97.1 69.1 30
368 n1005 1.62 314.1 314.1 136.2 40
369 n1004 2.94 314.3 314.3 136.1 40
370 n1383 15.90 315.1 315.1 195.1 287.1 177.1 85.1 20
371 n1384 10.00 315.1 315.1 195.1 287.1 177.1 85.1 20
372 n1385 13.20 315.1 315.1 254.2 300.2 282.1 136.1 40
373 n1386 9.75 315.2 315.2 282.1 254.0 300.1 177.2 40
374 mc28252-1 4.73 316.0 316.0 195.2 184.2 210.4 136.3 20
375 n0209 4.66 316.2 316.2 153.1 69.8 137.2 168.5 30
376 n0212 11.80 316.4 316.4 256.2 230.3 177.4 179.3 30
377 n1008 1.35 317.0 317.0 136.9 257.2 140.5 182.9 20
378 n1391 13.20 Selgin derivative Flavonoid 317.1 317.1 153.1 191.2 163.2 105.1 30 B
379 n0214 12.10 317.2 317.2 147.1 281.2 173.1 215.1 20
380 n1010 17.00 317.2107 317.2107 298.2709 256.2681 200.0279 149.5508 30
381 n1009 2.33 317.3 317.3 99.0 84.5 30
382 n1011 12.80 318.4 318.4 282.2 270.2 300.2 95.2 40
383 n1393 4.79 319.2 319.2 277.2 284.2 259.2 231.2 30
384 n1013 11.10 319.2 319.2 89.1 301.4 216.1 105.1 20
385 mc01053-4 2.33 320.8 320.8 116.5 30
386 n0218 2.23 321.0 321.0 184.1 94.2 97.4 202.2 20
387 n0216 6.85 321.1 321.1 146.0 148.9 178.1 187.3 40
388 n0215 11.20 321.1 321.1 147.0 259.3 229.3 91.2 30
389 n1394 5.52 N-Feruloyl, N-methoxyagmatine Phenolamides C16H24N4O3 321.1921 321.1924 0.88 321.1924 177.0542 247.1446 145.0288 128.1181 30 Verbesina caracasana Monache, G. D. et al., Bioorganic & Medicinal Chemistry Letters (1999) 3249–3254 C
390 n1395 4.50 321.2 321.2 164.2 182.2 136.2 122.1 30
391 n1014 1.65 321.2 321.2 202.1 158.3 239.0 94.2 30
392 n1396 2.82 322.2 322.2 176.1 233.1 144.1 116.1 40
393 n0220 10.20 Coumaroylserotonin Tryptophan metabolite C19H18N2O3 323.1390 323.1386 1.30 323.1386 147.0434 160.0755 119.0000 91.3200 20 Oryza sativa Jang, S. M. et al., Plant physiology (2004) 346-356 C InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+ WLZPAFGVOWCVMG-FPYGCLRLSA-N 5458879 METLIN
394 n1017 11.30 Caffeoyltryptamine Tryptophan metabolite C19H18N2O3 323.2 323.2 163.1 144.1 135.1 40 Amorphophallus konjac Niwa, T. et al., Bioscience, Biotechnology, and Biochemistry (2000) 2269-2271 B
395 n0221 5.84 323.2 323.2 177.0 149.0 145.0 117.0 20
396 n0222 9.54 323.2 323.2 177.0 219.1 195.0 91.0 20
397 n1398 2.33 324.2 324.2 162.1 144.2 116.1 89.1 20
398 n1399 1.63 324.2 324.2 162.1 144.2 116.1 89.1 20
399 n0808 6.78 325.2 325.2 190.9 272.0 306.8 67.1 30
400 n0810 17.60 325.9 325.9 319.1 148.5 279.6 104.1 30
401 mc15070-1 7.60 326.2 326.2 109.0 85.0 30
402 mc29046 8.65 326.3 326.3 87.1 40
403 n1020 7.43 326.3 326.3 87.1 109.0 40
404 n1022 19.80 327.1 327.1 137.1 295.2 263.1 163.2 40
405 n1401 12.40 328.1756 328.1756 135.1163 310.1644 254.2000 107.1000 40
406 n0813 6.90 328.3 328.3 89.2 73.1 192.1 151.1 30
407 n1403 18.30 329.2 329.2 195.1 232.2 177.1 153.1 30
408 n1404 2.33 330.2 330.2 168.2 121.1 107.1 93.1 20
409 n0816 9.06 330.3 330.3 130.1 30
410 n1025 2.23 330.3 330.3 74.1 312.3 294.3 282.3 30
411 n1024 16.00 2-Amino-9-methyl-4-octadecene-1,3,8-triol C19H39NO3 330.3003 330.3001 0.52 330.3001 74.0606 282.2752 60.0451 98.9858 30 D
412 n1027 11.70 Tricin Flavonoid C17H14O7 331.1 0.39 331.1 315.0 287.2 270.0 258.1 40 Oryza sativa Moheb, A. et al., Phytochemistry (2011) 2294–2307 B InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 HRGUSFBJBOKSML-UHFFFAOYSA-N 5281702 METLIN
413 n1405 1.44 332.1 332.1 151.9 79.3 103.6 105.9 20
414 n1029 11.80 332.3 332.3 270.3 316.2 259.1 157.1 30
415 n0817 1.35 333.2 333.2 333.2 10
416 n1031 6.57 333.3 333.3 227.3 315.2 273.2 227.3 30
417 n0818 11.90 Gibberellin A4 C19H24O5 333.1697 333.1705 2.56 333.1705 315.1951 287.1996 269.1889 279.1273 20 Zea mays Fujioka, S. et al., PNAS (1988) 9031-9035 C InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 RSQSQJNRHICNNH-NFMPGMCNSA-N 92109 KNApSAcK
418 n0225 11.70 334.2 334.2 219.2 202.9 133.8 143.6 30
419 n0226 9.73 334.2949 334.2949 272.2578 228.2321 70.0656 316.3000 30
420 n0227 11.50 334.2954 334.2954 242.2478 286.2725 166.1064 88.0775 30
421 n0228 2.26 335.0704 335.0704 98.9846 173.0235 261.0386 150.9417 40
422 n1034 10.00 335.1 335.1 303.0 271.1 243.1 215.1 30
423 n0229 1.60 337.1 337.1 115.9 20
424 n0230 12.40 Feruloyltryptamine Tryptophan metabolite C20H20N2O3 337.1547 337.1547 0.09 337.1547 177.0540 145.0278 149.2658 89.0141 20 Zea mays Ishihara, A. et al., Bioscience, Biotechnology, and Biochemistry (2000) 1025-1031 C InChI=1S/C20H20N2O3/c1-25-19-12-14(6-8-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+ LWRQDNUXWLIWDB-VQHVLOKHSA-N 641764 METLIN
425 mc47000 6.72 338.0 338.0 129.8 81.6 128.4 138.2 30
426 mc45208 6.07 338.3 338.3 130.1 281.0 81.4 103.1 20
427 n0819 11.70 338.3 338.3 147.0 20
428 n0820 9.54 338.3 338.3 147.0 119.1 97.1 163.0 20
429 n0232 7.88 339.1073 339.1073 177.0538 145.0278 207.0647 322.2497 20
430 n0233 8.38 340.2601 340.2601 322.2489 209.1643 227.1753 114.0915 30
431 mc16672 10.38 340.3 340.3 147.0 30
432 n0821 21.30 340.3 340.3 147.0 30
433 n1410 8.36 340.4 340.4 97.1 231.1 159.1 127.1 20
434 n1041 4.90 Fructose 1,6-diphosphate C6H14O12P2 341.2 341.2 207.1 323.0 189.1 30 Mouse Yin, H. et al., International Immunopharmacology (2008) 1842-1847 B InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 RNBGYGVWRKECFJ-VRPWFDPXSA-N 172313 MassBank
435 n1412 5.32 342.1764 342.1764 117.0905 99.0814 85.0296 118.0945 40
436 n0823 10.20 Acetylintermedine Alkaloid C17H27NO6 342.1911 342.1915 1.13 342.1915 141.1270 69.0704 109.1006 310.1657 20 D InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 RKDOFSJTBIDAHX-CYHLAULCSA-N 3035235 METLIN
437 n0822 1.13 342.2 342.2 162.2 20
438 n1043 19.60 342.2 342.2 301.2 245.1 158.2 93.1 10
439 n1413 19.10 343.2 343.2 163.2 282.1 181.2 145.2 20
440 n0824 2.57 344.1 344.1 269.2 90.5 215.3 30
441 n0825 1.64 344.1 344.1 269.2 90.5 215.3 30
442 mc48431 6.10 344.1 344.1 326.3 244.3 244.3 114.2 20
443 n0828 10.30 344.2 344.2 89.1 133.1 177.1 327.2 30
444 n0827 6.18 344.2277 344.2277 89.0601 133.0855 177.1115 327.2023 30
445 mc44323-1 1.54 344.3 344.3 326.2 244.3 114.1 129.1 20
446 n0832 5.26 345.4 345.4 327.2 284.0 202.0 228.2 20
447 n0833 7.31 346.5 346.5 209.3 114.0 322.2 96.1 30
448 n0236 2.35 Adenylic acid Nucleoside C10H14N5O7P 348.0 348.0 136.2 30 B InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 6083 MassBank
449 n0237 1.74 348.0 348.0 136.2 30
450 n1414 4.60 348.1 348.1 169.2 151.2 123.2 109.1 20
451 n0239 1.07 349.0831 349.0831 289.0618 257.0360 199.0298 155.0044 40
452 n1048 4.63 N-Coumaroyl-spermidine derivative Phenolamides 349.2 349.2 204.2 275.0 147.1 155.1 30 B
453 n1049 1.42 349.5 349.5 209.2 227.2 114.1 147.0 20
454 n1416 1.05 351.2 351.2 259.3 241.3 161.2 91.1 20
455 n1050 8.37 351.5 351.5 249.2 229.2 267.2 285.7 40
456 n1051 20.40 351.5 351.5 249.2 229.2 267.2 285.7 40
457 n2003 6.39 trans-Zeatin riboside C15H21N5O5 352.1 352.1 136.0 185.1 219.8 202.3 40 Zea mays Letham, D. S. et al., Phytochemistry (1973) 2445-2455 B InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 GOSWTRUMMSCNCW-HNNGNKQASA-N 6440982 MassBank
458 n0838 20.70 353.1 353.1 145.0 261.2 145.0 149.2 10
459 n0242 9.76 Feruloylserotonin Tryptophan metabolite C20H20N2O4 353.2 353.2 145.2 177.2 117.0 145.1 20 Oryza sativa Jang, S. M. et al., Plant physiology (2004) 346-356 B InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+ WGHKJYWENWLOMY-XVNBXDOJSA-N 5969616 METLIN
460 mc08983-2 15.67 353.2 353.2 261.2 243.2 79.1 93.2 30
461 n0840 5.47 354.1 354.1 146.3 163.3 215.3 239.1 40
462 n0841 9.33 354.6 354.6 176.9 268.0 187.2 227.3 40
463 n0244 6.67 355.1 355.1 130.0 157.2 30
464 n0245 6.04 355.1 355.1 130.2 157.2 50
465 n0248 1.49 356.3 356.3 162.2 227.1 224.1 20
466 n0249 21.70 356.3 356.3 162.2 227.1 224.1 20
467 n1053 4.43 357.1180 357.1180 227.1759 114.0907 131.1180 244.2021 30
468 n1058 15.40 358.1 358.1 340.4 287.0 257.0 197.2 40
469 n1055 15.70 358.2 358.2 147.2 317.2 297.4 131.1 30
470 mc49863 16.10 358.2 358.2 340.2 88.1 295.8 40
471 n1054 6.68 358.4 358.4 114.5 228.0 76.9 86.3 30
472 n1057 5.09 358.4 358.4 114.5 228.0 76.9 86.3 40
473 n1059 19.90 359.0 359.0 285.0 311.0 299.0 243.1 20
474 n1060 11.81 359.1 359.1 329.1 344.1 298.2 283.2 40
475 n1419 16.90 359.1126 359.1126 326.0778 298.0835 344.0884 162.2000 40
476 n1421 8.36 359.3 359.3 265.2 323.2 237.2 166.2 40
477 mc39380 10.51 359.5 359.5 240.2 30
478 n0253 1.89 360.1492 360.1492 85.0289 127.0386 145.0493 163.0600 20
479 n0254 11.60 362.1 362.1 213.2 175.1 185.3 157.0 30
480 n0257 9.94 362.3 362.3 135.1 177.2 149.2 106.9 30
481 n0256 11.20 362.3262 362.3262 256.2633 88.0755 344.3181 231.0000 30
482 mc45259-1 7.96 363.4 363.4 114.1 77.2 79.1 96.2 50
483 n0260 11.60 365.1849 365.1849 147.0432 219.1487 202.1212 131.0520 40
484 n0261 9.76 367.1 367.1 177.1 162.2 191.0 88.8 20
485 n1423 5.05 Bufotenine O-glucoside Alkaloid C18H26N2O6 367.1864 367.1864 0.10 367.1864 58.0667 322.1278 160.0751 205.1000 40 Citrus reticulata Qu, S. et al., Planta Medica (2006) 264-266 D InChI=1/C18H26N2O6/c1-20(2)6-5-10-8-19-13-4-3-11(7-12(10)13)25-18-17(24)16(23)15(22)14(9-21)26-18/h3-4,7-8,14-19,21-24H,5-6,9H2,1-2H3 GNUFCIHWKPAEBF-UHFFFAOYNA-N HMDB
486 n1062 5.77 367.2 367.2 339.1 324.0 309.1 295.1 268.1 40
487 n1063 5.64 Zeanoside B C16H17NO9 368.0976 368.0978 0.52 368.0978 206.0446 188.0334 160.0387 85.0288 20 Zea mays Tateishi, K. et al., Agricultural and Biological Chemistry (1987) 3445-3447 D InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24) GRKTWUMXBYWXNZ-UHFFFAOYSA-N HMDB
488 mc46327 5.61 370.1 370.1 162.0 208.2 190.2 144.1 40
489 n1065 8.02 370.1704 370.1704 159.1015 57.0714 85.0657 141.0184 30
490 n1066 7.18 370.2 370.2 159.1 57.1 85.1 141.0 30
491 n0844 1.63 371.3 371.3 268.9 355.0 229.0 151.0 20
492 n0845 2.33 371.3 371.3 268.9 355.0 229.0 151.0 20
493 n1067 15.80 371.4 371.4 268.9 276.8 151.0 173.1 30
494 n1427 16.25 371.4 371.4 268.9 276.8 151.0 173.1 30
495 n1068 6.57 372.3 372.3 227.3 354.4 209.2 241.9 30
496 n2012 5.01 DIMBOA glucoside C15H19NO10 374.1082 374.1082 0.07 374.1082 198.0752 124.0391 180.0653 141.0182 30 Zea mays Macias, F. et al., Journal of Agricultural and Food Chemistry (2006) 991-1000 D InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 WTGXAWKVZMQEDA-XFWGRBSCSA-N 441563 KNApSAcK
497 n0263 4.36 374.1082 374.1082 198.0759 124.0386 180.0629 343.0792 20
498 n0265 13.90 374.3631 374.3631 312.3255 356.1600 286.6800 88.1300 30
499 n1430 11.50 375.2 375.2 211.2 345.2 196.2 167.2 40
500 n0266 1.53 375.1889 375.1889 104.1069 258.1094 184.0689 282.1000 20
501 n0267 1.39 375.8 375.8 180.0 20
502 mc38909 1.15 377.1 377.1 257.0 279.0 140.9 182.9 20
503 n0846 11.90 378.1 378.1 201.2 229.2 314.2 247.2 30
504 mc29826 12.12 378.2 378.2 201.2 229.1 314.3 332.2 30
505 n1434 1.43 379.0 379.0 209.0 248.0 192.1 20
506 n1074 6.18 379.2 379.2 215.9 203.9 268.1 230.2 30
507 n0269 11.10 380.5 380.5 185.3 231.2 316.2 157.2 20
508 n0270 10.20 381.1 381.1 177.1 145.0 147.0 89.3 20
509 n0271 9.63 Dicoumaroylputrescine Phenolamides C22H24N2O4 381.1809 381.1805 1.01 381.1805 147.0436 235.1429 218.1166 119.0489 40 Nicotiana tabacum Bienz, S. et al., The Alkaloids: Chemistry and Biology (2002) 833-838 C InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+ PYVBFDCHJDMSMM-FNCQTZNRSA-N 44241258 METLIN
510 n1077 4.72 trans-Zeatin O-glucoside C16H23N5O6 382.1721 382.1704 4.49 382.1704 220.1172 90.0554 202.1066 184.0963 20 Arabidopsis thaliana Werner, T. et al., Physiologia Plantarum (2003) 127-137 C InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 VYRAJOITMBSQSE-HNVSNYHQSA-N 9842892 METLIN
511 n0847 10.30 382.2 382.2 215.2 259.0 236.5 146.8 30
512 n1078 4.99 Succinyladenosine C14H17N5O8 384.1150 384.1151 0.30 384.1151 252.0729 162.0781 188.0582 234.0648 30 D InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1 VKGZCEJTCKHMRL-MDBUBQOGSA-N 165243 HMDB
513 mc41348 7.66 385.0 385.0 188.2 206.0 114.2 146.3 40
514 n1079 1.62 385.1 385.1 136.1 88.3 85.4 133.9 30
515 n1080 2.34 385.1 385.1 136.1 88.3 85.4 133.9 30
516 n0273 11.80 385.2 385.2 147.1 156.1 221.0 91.3 20
517 n0272 7.48 385.2 385.2 206.0 145.9 147.7 130.1 20
518 n0274 4.08 386.2 386.2 162.2 30
519 n0275 1.67 386.2 386.2 162.2 30
520 n0848 6.70 Sinapoyl glucose Carboxylic acids C17H22O10 387.1286 387.1278 2.00 387.1278 207.0647 175.0381 147.0440 119.0487 225.0795 20 Brassica oleracea Ferreres, F. et al., Food Chemistry (2007) 549–558 C InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1 XRKBRPFTFKKHEF-CNMVGKJOSA-N 13787030 METLIN
521 n0279 14.50 C22H26O6 387.1802 387.1798 1.07 387.1798 105.0698 346.0000 316.8000 181.0000 20
522 n1082 7.53 390.1 390.1 105.1 337.1 197.1 179.2 50
523 mc28242-1 4.63 390.1 390.1 268.1 124.1 40
524 mc37314-1 1.56 390.2 390.2 268.1 20
525 n0280 4.56 390.2 390.2 268.1 20
526 n0281 12.60 390.3576 0.50 390.3576 328.3201 284.2953 372.4000 146.3000 40
527 n0849 6.99 393.2 393.2 216.2 299.9 204.1 214.2 40
528 n0850 16.00 394.5 394.5 156.1 30
529 n0282 10.20 395.2 395.2 249.1 147.1 232.2 78.7 20
530 n0851 1.77 396.2 396.2 275.9 20
531 n0285 12.00 397.1 397.1 147.1 177.2 30
532 n0288 8.97 397.1 397.1 147.1 177.2 30
533 n0290 8.71 397.1 397.1 209.2 322.3 228.2 341.2 30
534 n0853 4.42 397.2 397.2 119.1 209.6 341.2 40
535 n1086 11.90 398.2 398.2 147.1 344.8 236.2 187.2 40
536 mc40372-1 8.05 398.9 398.9 322.3 113.9 50
537 n1088 1.64 400.1 400.1 132.2 251.1 170.1 151.9 20
538 n1087 2.32 400.1 400.1 132.2 251.1 170.1 151.9 20
539 n0291 14.30 400.3788 400.3788 338.3410 88.0764 240.2400 40
540 n1089 15.30 402.3938 0.97 402.3938 340.2577 384.3845 102.0926 40
541 n1090 8.92 Apigenin-C-pentoside Flavonoid C20H18O9 403.1024 403.1037 3.34 403.1037 367.0809 343.0769 385.0905 313.0690 283.0609 30 Oryza sativa Brazier-Hicks,M. et al., The Journal of Biological Chemistry (2007) 17926-17934 C METLIN
542 n0295 8.15 404.1550 404.1550 193.0854 91.0547 211.0984 137.0586 30
543 n1093 8.91 404.3 404.3 193.2 284.1 272.1 165.1 30
544 n1094 8.14 404.3 404.3 193.2 284.1 272.1 165.1 30
545 n0296 5.06 404.4 404.4 268.1 20
546 n1096 4.95 Lincomycin C18H34N2O6S 407.2217 407.2209 1.93 407.2209 126.1275 359.2173 317.2049 389.2094 30 A InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 OJMMVQQUTAEWLP-KIDUDLJLSA-N 3000540 MassBank
547 n1097 8.65 407.9 407.9 398.8 362.3 249.2 228.2 30
548 n0298 12.20 409.5 409.5 233.3 177.2 145.1 216.0 30
549 mc49328 9.89 411.1915 411.1915 177.0540 235.1444 265.1543 147.0436 30
550 n1099 5.67 413.1 413.1 162.1 281.1 201.2 136.1 40
551 n1444 6.56 414.2123 414.2123 152.1066 121.0648 254.1027 396.2053 30
552 n0308 11.20 415.1 415.1 177.2 147.2 236.2 117.0 30
553 n2044 15.91 Diosgenin C27H42O3 415.3 415.3 119.1 90.8 117.4 271.2 20 A InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 WQLVFSAGQJTQCK-VKROHFNGSA-N 99474 MWTLIN
554 n0311 8.04 415.9 415.9 209.2 151.4 253.4 264.2 40
555 n1448 1.33 416.2 416.2 139.1 254.1 177.1 116.1 30
556 mc35560 7.72 416.2 416.2 205.1 30
557 n1101 1.62 416.2 416.2 72.2 236.2 195.0 160.2 50
558 n1451 1.62 417.1 417.1 169.2 151.2 109.2 81.2 20
559 n1450 5.77 417.1 417.1 301.0 375.1 357.0 283.1 30
560 n0313 11.80 417.3 417.3 417.3 10
561 n0314 8.62 417.3 417.3 417.3 10
562 n2005 21.12 417.3 417.3 417.3 20
563 n1454 1.62 418.2 418.2 170.2 122.1 109.1 81.4 40
564 n1455 2.33 418.2 418.2 170.2 122.1 109.1 81.4 40
565 n1456 4.94 418.2 418.2 170.2 122.1 109.1 81.4 40
566 n1457 13.90 418.3889 418.3889 356.3515 312.3259 389.1000 120.1000 40
567 n0315 15.30 418.5 418.5 110.0 50
568 mc22776 7.05 419.4 419.4 114.0 50
569 n0317 8.15 419.4 419.4 114.0 50
570 n0859 8.75 419.9 419.9 228.1 341.3 209.2 322.2 50
571 n1104 2.33 420.2 420.2 165.1 30
572 n2015 21.00 424.3629 424.3629 89.0600 133.0849 239.1489 177.1137 40
573 n2017 11.10 424.6 424.6 407.4 352.3 239.2 189.0 20
574 n2016 16.61 424.6 424.6 407.4 352.3 239.2 189.0 20
575 mc45296 10.43 425.3 425.3 177.1 249.2 145.1 350.9 30
576 mc06754 12.22 427.1 427.1 176.9 30
577 mc01021-1 1.56 427.1 427.1 343.1 177.2 154.1 150.2 30
578 n1466 1.62 427.2 427.2 177.1 265.2 145.1 117.1 40
579 mc47743 4.71 427.2 427.2 343.2 145.4 177.2 89.2 30
580 n0324 6.32 (2S,3R)-2-{[{9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-9H-purin-6-yl}(methyl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name) C16H22N6O8 427.3 427.3 150.1 295.1 201.1 136.1 40 B
581 n1467 9.15 427.3 427.3 177.0 265.2 145.1 251.2 40
582 n1465 19.80 427.3050 427.3050 265.2524 97.0289 247.2404 361.2738 30
583 n1471 4.22 430.2 430.2 136.1 268.2 250.3 115.0 40
584 n1472 5.61 430.2 430.2 136.1 268.2 250.3 115.0 40
585 n0325 8.11 430.2656 430.2656 87.0445 133.0860 40
586 n0327 1.55 432.1 432.1 90.2 97.0 69.0 100.2 20
587 n0328 1.48 432.3 432.3 104.5 40
588 n1113 7.76 Apigenin 8-C-glucoside Flavonoid C21H20O10 433.1 433.1 367.2 415.2 397.0 343.1 30 A InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 SGEWCQFRYRRZDC-VPRICQMDSA-N 5280441 MassBank
589 n1111 7.75 Vitexin Flavonoid C21H20O10 433.1129 433.1130 0.05 433.1130 283.0596 313.0712 337.0705 379.0811 40 A InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 SGEWCQFRYRRZDC-VPRICQMDSA-N 5280441 MassBank
590 n1109 8.68 Apigenin 7-O-glucoside Flavonoid C21H20O10 433.1129 433.1130 0.05 433.1130 271.1059 153.0135 20 A InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 KMOUJOKENFFTPU-QNDFHXLGSA-N 5280704 MassBank
591 n1476 14.90 C22H24O9 433.1493 433.1493 0.02 433.1493 403.1025 418.1256 385.0907 165.0532 30
592 n1115 5.51 433.2 433.2 271.1 415.0 313.1 253.3 20
593 n1477 7.49 433.2 433.2 403.2 387.3 345.2 165.2 30
594 n1117 15.90 434.2 434.2 121.1 265.1 152.2 93.2 60
595 n1118 9.14 434.2 434.2 121.1 265.1 152.2 93.2 60
596 n0864 7.28 436.3 436.3 151.0 40
597 n0865 1.43 437.3 437.3 295.9 10
598 mc47486 6.57 N1,N10-Dicoumaroylspermidine Phenolamides C25H31N3O4 438.2387 438.2385 0.53 438.2385 204.1011 292.2014 147.0444 72.0815 40 Nicotiana attenuata Onkokesung, N. et al., Plant Physiology (2012) 389-407 C InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ QYBCBMVQSCJMSA-VOMDNODZSA-N 15270795 METLIN
599 n0334 7.99 439.3 439.3 323.0 201.2 256.1 422.2 30
600 n0337 1.63 440.2 440.2 116.3 30
601 n1119 1.64 440.2 440.2 162.2 20
602 n1481 6.03 440.2 440.2 192.2 177.1 128.1 99.1 30
603 mc49190-1 10.76 440.4 440.4 177.1 145.1 323.0 422.2 20
604 n0381-1 9.90 Diferuloylputrescine Phenolamides C24H28N2O6 441.1 441.1 177.1 145.0 248.2 117.1 291.1 40 Zea mays Moreau, R. A. et al., Lipids (2001) 839-844 B InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+ CHEMZHJQHCVLFI-MKICQXMISA-N 5321825 METLIN
605 n0339 5.08 441.1 441.1 177.1 265.2 145.1 248.2 40
606 n1123 5.78 441.1 441.1 397.1 355.1 309.1 279.2 30
607 n1124 12.40 441.1 441.1 397.2 355.1 309.1 279.2 30
608 n0340 8.80 441.3 441.3 227.3 340.1 423.2 114.0 40
609 n0342 21.10 441.4 441.4 165.0 30
610 n0343 21.30 444.0 444.0 165.2 30
611 n1484 14.30 444.4 444.4 382.4 338.4 294.4 146.2 40
612 n1127 21.60 446.2 446.2 131.1 189.1 163.1 103.1 50
613 n0344 7.33 446.2 446.2 231.2 249.1 79.1 131.0 20
614 n1128 15.60 446.3 446.3 149.1 429.2 385.1 193.1 60
615 n1486 1.02 446.5 446.5 387.1 327.0 271.0 257.1 30
616 mc44748 10.42 447.2 447.2 447.2 20
617 n0347 1.54 448.2 448.2 106.0 20
618 n1487 4.84 448.2 448.2 259.1 406.2 284.1 352.4 40
619 n1488 1.62 448.2 448.2 259.2 406.2 284.2 202.2 40
620 n0348-1 6.40 448.3 448.3 147.1 30
621 n0349 1.48 448.3 448.3 147.1 30
622 n0351 8.98 448.3 448.3 286.1 250.2 267.8 124.1 20
623 n1129 4.70 Cyanidin 3-O-glucoside Anthocyanin C21H21O11 449.1 449.1 287.2 213.1 231.3 245.1 30 A InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1 YTMNONATNXDQJF-UBNZBFALSA-N 197081 METLIN
624 n1130 11.20 450.4 450.4 344.4 256.3 238.3 212.4 40
625 n1489 16.30 452.2 452.2 311.2 20
626 n2025 16.70 452.2 452.2 311.2 20
627 n0355 5.70 452.5 452.5 227.3 40
628 n0359 15.90 453.1682 453.1682 453.1677 10
629 n0358 6.02 453.2 453.2 453.2 10
630 n1135 17.90 454.2927 454.2927 313.2728 282.2793 155.0099 62.0610 30
631 n0362 1.49 455.2 455.2 455.2 10
632 n0367 11.00 455.2174 455.2174 177.0541 279.1696 145.0276 163.2000 30
633 n0368 1.62 456.7 456.7 184.3 301.1 326.0 354.1 50
634 n0369 9.29 457.3 457.3 177.0 145.1 262.8 30
635 n0867 1.56 457.4 457.4 86.9 40
636 mc42719-1 7.91 457.5 457.5 259.2 323.2 422.2 264.1 30
637 n1138 1.38 458.1 458.1 180.1 164.0 215.0 60.0 30
638 n1140 1.23 459.2 459.2 279.0 398.9 357.0 283.0 20
639 n1493 6.65 459.3 459.3 208.2 413.2 229.2 152.2 40
640 n1141 1.62 460.1993 460.1993 118.0839 72.0796 194.2000 180.2000 60
641 n0371 15.90 460.2696 460.2696 119.0853 415.2118 135.0799 129.0545 30
642 n1142 2.23 462.2 462.2 74.1 217.1 181.0 120.1 60
643 n1144 8.83 Chrysoeriol O-hexoside Flavonoid C22H22O11 463.1235 463.1233 0.41 463.1233 301.0695 286.0494 258.0553 20 Triticum durum Cavaliere, C. et al., Rapid Communications in Mass Spectrometry (2005) 3143-3158 C
644 n1145 1.55 463.4 463.4 120.8 40
645 n1146 4.64 464.2 464.2 137.1 273.2 181.2 149.1 60
646 n1148 1.63 465.2078 465.2078 303.1530 235.1055 98.0592 116.0702 30
647 n0374 1.47 467.9 467.9 104.2 30
648 mc50427 6.70 N', N''-Coumaroyl, Feruloylspermidine Phenolamides C26H33N3O5 468.2503 468.2498 2.15 468.2498 292.2018 322.2125 177.0544 147.0439 40 C
649 n0377 15.70 468.3087 468.3087 184.0731 30
650 n0376 16.20 Glycerol 1-tetradecanoate 3-phosphocholine Lysophosphatide C22H46NO7P 468.3085 468.3087 0.50 468.3087 184.0734 104.1072 86.0968 450.2963 30 Oscillatoria rosea Rho, M. C. et al., Journal of natural products (1996) 308-309 C
651 n0379 21.50 468.5 468.5 450.8 20
652 n0380 5.64 N-(caffeoyl-O-hexoside)-spermidine Phenolamides C22H35N3O8 470.2 470.2 220.1 163.2 308.0 291.2 40 Arabidopsis thaliana Jie, L. et al., The plant cell (2009) 318-333 B
653 n0869 10.70 470.3 470.3 215.2 262.3 40
654 n0384 6.50 472.3 472.3 145.9 192.1 174.0 81.0 40
655 n0386 7.23 473.2 473.2 259.1 288.1 429.1 218.0 40
656 n1152 5.41 473.3 473.3 179.1 385.0 353.1 311.1 30
657 n0388 8.36 474.2901 474.2901 87.0446 133.0856 162.0000 406.9000 50
658 n0387 5.31 474.3 474.3 162.0 190.2 144.0 208.1 50
659 n0390 7.50 475.2 475.2 268.1 162.2 729.0 144.1 30
660 n0389 7.83 475.2 475.2 268.1 162.2 729.0 144.1 30
661 mc14695-1 7.12 475.5 475.5 177.1 30
662 n0391 7.12 475.5 475.5 177.1 30
663 n1500 5.11 476.1 476.1 161.1 193.2 133.1 105.1 40
664 n1503 1.62 476.2 476.2 163.1 330.2 168.2 121.1 30
665 n1501 15.90 476.2761 476.2761 335.2577 62.0612 304.2613 261.2203 20
666 mc49681 1.52 476.3 476.3 87.0 133.0 59.9 60
667 mc41320 7.22 476.4 476.4 177.1 30
668 mc32866 7.23 476.4 476.4 221.2 30
669 n1504 8.93 476.4 476.4 341.3 322.3 228.3 114.1 30
670 mc47988 7.56 476.5 476.5 458.0 20
671 mc48355 10.54 477.0 477.0 462.2 97.1 150.5 40
672 n0400 5.26 477.1 477.1 315.1 10
673 n0401 9.15 Methylchrysoeriol C-hexoside Flavonoid C23H24O11 477.1391 477.1390 0.29 477.1390 327.0862 381.0972 441.1178 357.0971 10 C METLIN
674 n1507 2.22 478.2 478.2 148.2 257.1 190.2 106.1 40
675 mc49107 17.07 478.2927 478.2927 337.2370 95.0864 187.2000 175.1000 20
676 n1509 17.50 478.3 478.3 245.2 263.2 203.2 161.2 30
677 mc17229-1 17.46 478.3 478.3 337.3 30
678 n1161 1.61 480.2 480.2 121.1 209.2 181.2 153.2 50
679 n1510 9.27 480.2 480.2 287.2 318.1 232.2 150.2 40
680 n1511 12.00 480.2 480.2 318.2 303.2 285.1 257.2 30
681 n0404 18.60 480.3080 480.3080 339.2891 308.3000 265.4000 247.3000 20
682 mc44950 6.56 480.6 480.6 434.4 452.3 209.4 40
683 n1164 6.40 480.6 480.6 434.4 452.3 209.4 40
684 n1165 17.40 LPC(1-acyl 15:0)-1 Lysophosphatide C23H48NO7P 482.3 482.3 184.1 104.1 86.2 40 B InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1 RJZVWDTYEWCUAR-JOCHJYFZSA-N 24779458 METLIN
685 n1166 16.90 LPC(1-acyl 15:0)-2 Lysophosphatide C23H48NO7P 482.3 482.3 184.1 104.1 86.2 40 B InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1 RJZVWDTYEWCUAR-JOCHJYFZSA-N 24779458 METLIN
686 n0407 18.60 482.4 482.4 341.2 20
687 n0408 21.20 482.4 482.4 341.2 20
688 n0410 9.00 483.3 483.3 69.0 60
689 n0411 14.85 483.3 483.3 69.0 60
690 n0412 6.24 N-(feruloyl-O-hexoside)-spermidine Phenolamides C23H37N3O8 484.2444 484.2444 322.2127 308.1969 177.0548 234.1121 145.0271 50 Arabidopsis thaliana Jie, L. et al., The plant cell (2009) 318-333 C
691 mc46914 7.70 485.6 485.6 385.3 467.3 255.2 209.3 30
692 n1168-1 9.28 487.2 487.2 427.2 307.1 265.2 247.2 30
693 mc49245 6.25 487.3 487.3 130.1 144.2 319.9 172.0 60
694 mc15764-1 9.97 487.3 487.3 163.0 30
695 mc14300 6.56 487.3 487.3 380.0 20
696 n0416 5.71 488.1774 488.1774 162.0537 208.0614 334.0940 190.0496 50
697 n0415 7.06 488.4 488.4 163.1 146.9 181.0 233.0 20
698 n0418 5.60 489.4 489.4 309.1 20
699 n0421 7.47 491.2995 491.2995 491.2992 20
700 n0423 9.59 491.3 491.3 89.1 59.1 114.1 177.1 30
701 n0422 8.25 491.3260 491.3260 89.0601 59.0501 114.0914 177.1114 50
702 mc45460-2 6.54 492.3 492.3 492.3 20
703 n0424 17.40 492.5 492.5 337.1 313.1 149.3 20
704 n1517 8.20 Tricin-O-hexoside Flavonoid C23H24O12 493.1341 493.1339 0.31 493.1339 331.0813 316.0616 301.3509 248.1848 30 Triticum durum Gliennie C. W. et al., Phytochemistry (1971) 1325–1329 C METLIN
705 n1518 6.11 Malvidin 3-O-hexoside Anthocyanin C23H24O12 493.1341 493.1341 0.10 493.1341 331.0810 315.0494 30 Vaccinium corymbosum Xianli, W. U. et al, Journal of Agricultural and Food Chemistry (2005), 2589?2599 C InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 PXUQTDZNOHRWLI-OXUVVOBNSA-O 443652 METLIN
706 n1515 15.30 493.2814 493.2814 247.1430 120.0803 184.0725 219.1483 30
707 n1516 15.60 493.2814 493.2814 247.1444 120.0805 184.0726 219.1485 30
708 n0425-1 6.30 493.5 493.5 265.1 155.3 251.2 322.1 50
709 mc46632 16.49 LPC(1-acyl 16:1)-1 Lysophosphatide C24H48NO7P 494.3241 494.3231 2.06 494.3231 184.0723 104.1067 476.3115 86.0977 30 C InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 LFUDDCMNKWEORN-ZXEGGCGDSA-N 24779461 METLIN
710 mc49775-1 18.40 LPC(1-acyl 16:0)-1 Lysophosphatide C24H50NO7P 496.3398 496.3393 2.06 496.3393 184.0728 104.1070 86.0978 30 Oryza sativa Matsuda, F. et al., The Plant Journal (2012) 624-636 C InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 ASWBNKHCZGQVJV-HSZRJFAPSA-N 460602 METLIN
711 n0426 18.90 LPC(1-acyl 16:1)-2 Lysophosphatide C24H50NO7P 494.5 494.5 184.1 103.8 478.3 419.3 20 Oryza sativa Matsuda, F. et al., The Plant Journal (2012) 624-636 B InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 LFUDDCMNKWEORN-ZXEGGCGDSA-N 24779461 METLIN
712 n1171 6.11 495.2 495.2 409.2 451.2 333.1 211.3 30
713 n0429-1 4.89 495.2949 495.2949 275.1749 204.1008 147.0426 177.0553 40
714 n0430 18.82 LPC(1-acyl 16:0)-2 Lysophosphatide C24H50NO7P 496.3398 496.3403 1.08 496.3403 184.0734 104.1079 86.0964 478.3259 40 C InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 ASWBNKHCZGQVJV-HSZRJFAPSA-N 460602 METLIN
715 n1173 11.50 Tricin 4'-O-(erythro-β-guaiacylglyceryl) ether Flavonoid C26H24O10 497.1442 497.1442 0.05 497.1442 331.0808 315.0491 270.0524 40 Oryza sativa Bouaziz, M. et al., Phytochemistry (2002) 515-520 C
716 n1174 7.87 497.3 497.3 228.2 309.3 341.3 453.4 30
717 mc40333 7.10 497.4 497.4 497.4 20
718 n0434 18.70 497.4 497.4 497.4 20
719 n0436 6.73 N1, N10-Diferuloylspermidine Phenolamides C27H35N3O6 498.2599 498.2596 0.53 498.2596 322.2119 177.0542 234.1119 305.1859 145.0278 40 Arabidopsis thaliana Jie, L. et al., The plant cell (2009) 318-333 C InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9- IGHVUFYLAJSILE-UQXQTEIVSA-N METLIN
720 n1177 7.70 500.2 500.2 161.2 308.1 193.2 133.1 40
721 n1524 17.50 500.3 500.3 439.2 457.2 177.1 40
722 n0439 10.20 N',N''-Feruloyl,caffeoyl-spermidine derivative Phenolamides 501.1 501.1 163.0 177.1 127.0 145.0 30 Arabidopsis thaliana Jie, L. et al., The plant cell (2009) 318-333 B
723 mc42256 10.84 501.1 501.1 163.2 145.1 177.2 30
724 n0440 1.09 501.3 501.3 441.0 422.9 399.1 342.8 20
725 n1181 15.70 502.4 502.4 200.3 442.4 359.3 303.2 40
726 n1532 16.60 506.4 506.4 184.1 488.3 125.1 86.1 30
727 n1531 16.20 506.5 506.5 184.0 30
728 n1533 9.07 3’,4’,5’-Tricetin-O-hexoside Flavonoid C24H26O12 507.1497 507.1501 0.78 507.1501 345.0963 330.0271 284.0650 228.1578 30 Triticum durum Cavaliere, C. et al., Rapid Communications in Mass Spectrometry (2005) 3143-3158 C METLIN
729 n1183 3.82 508.0 508.0 120.1 166.3 60
730 n0441 6.80 508.0 508.0 207.4 30
731 n1534 1.55 508.2 508.2 166.1 387.0 257.2 120.1 20
732 n1536 18.00 508.4 508.4 184.1 490.3 311.3 125.0 30
733 n1535 17.50 508.5 508.5 184.0 30
734 n0442 4.18 509.1312 509.1312 492.2489 435.1906 364.1188 129.1382 30
735 n1184 1.59 509.3 509.3 347.1 331.0 287.1 231.2 30
736 n1185 3.29 509.3 509.3 347.1 331.0 287.1 231.2 30
737 n0443 9.05 510.0 510.0 228.2 209.2 322.2 341.2 40
738 n0444 7.76 510.1 510.1 228.2 510.5 322.2 342.1 40
739 n1538 20.20 510.3626 510.3626 401.2882 239.2357 383.2773 127.2388 30
740 n0445 5.71 510.4 510.4 510.4 40
741 n0447 5.69 511.4 511.4 309.1 163.3 69.2 93.2 50
742 n0446 6.12 511.4 511.4 309.1 163.3 69.2 93.2 50
743 n0448 10.60 512.1 512.1 130.0 20
744 n0452 10.61 512.5 512.5 495.4 221.2 283.2 340.1 10
745 n0453 11.10 512.5 512.5 495.4 221.2 283.2 340.1 20
746 n0458 11.60 2'',6''-O-Diacetyloninin Flavonoid C26H26O11 515.1548 515.1552 0.80 515.1552 177.0540 145.0280 285.0723 40 Glycine max Hosny, M. et al., Journal of natural products (2002) 805-813 D InChI=1/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3 WAYQNCRYBDCMOP-UHFFFAOYNA-N METLIN
747 n0871 7.07 516.3028 516.3028 89.0604 133.0855 111.0437 499.2378 20
748 n1188 15.90 517.1 517.1 167.2 291.0 321.2 30
749 n0462 5.60 518.3 518.3 179.2 167.2 146.2 162.2 30
750 n1189 18.60 LPC(1-acyl 18:3)-1 Lysophosphatide C26H48NO7P 518.3241 518.3221 3.90 518.3221 184.0728 104.1072 459.2467 309.2781 146.9810 30 Oryza sativa Matsuda, F. et al., The Plant Journal (2012) 624-636 C METLIN
751 n0461 16.00 518.3222 518.3222 184.0727 500.2800 60.4800 339.0000 30
752 n1190 18.10 LPC(1-acyl 18:3)-2 Lysophosphatide C26H48NO7P 518.3241 518.3221 3.90 518.3221 459.2472 184.0727 104.1070 31.02730 146.9814 30 Oryza sativa Matsuda, F. et al., The Plant Journal (2012) 624-636 C METLIN
753 n0460 16.40 518.6 518.6 184.1 104.1 500.3 86.1 30
754 n0464 6.92 518.7 518.7 228.2 209.3 322.2 341.2 30
755 mc48925 7.31 519.1 519.1 228.2 209.2 322.2 518.9 40
756 n0465 9.66 520.3 520.3 139.9 30
757 n1542 10.50 520.3 520.3 207.1 350.8 147.1 30
758 n0469 17.37 LPC(1-acyl 18:2)-1 Lysophosphatide C26H50NO7P 520.3398 520.3393 0.90 520.3393 184.0724 104.1067 309.2775 86.0966 30 Oryza sativa Matsuda, F. et al., The Plant Journal (2012) 624-636 C METLIN
759 mc50396 17.72 LPC(1-acyl 18:2)-2 Lysophosphatide C26H50NO7P 520.3398 520.3404 1.22 520.3404 184.0732 104.1074 502.3295 309.2770 30 Oryza sativa Matsuda, F. et al., The Plant Journal (2012) 624-636 C METLIN
760 n0468 17.32 520.6 520.6 184.2 502.4 125.2 104.0 30
761 mc50255 19.41 522.2 522.2 184.2 504.4 30
762 n1193 1.83 522.3 522.3 163.1 221.2 203.2 131.1 20
763 mc47530 18.92 522.3 522.3 184.2 504.1 86.2 270.0 30
764 n0473 18.80 LPC(1-acyl 18:1) Lysophosphatide C26H52NO7P 522.4 522.4 184.1 104.1 86.2 337.3 40 A InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 YAMUFBLWGFFICM-PTGWMXDISA-N 16081932 METLIN
765 n1196 12.80 524.3 524.3 219.2 506.3 355.1 177.1 20
766 n0474 19.30 LPC(1-acyl 18:0) Lysophosphatide C26H54NO7P 524.3711 524.3718 1.40 524.3718 184.0725 104.1070 367.2668 40 C InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 IHNKQIMGVNPMTC-RUZDIDTESA-N 497299 METLIN
767 n0472 1.63 524.4 524.4 165.1 182.2 147.0 362.2 40
768 mc42020-1 4.98 525.2883 525.2883 525.2876 10
769 n0476 7.45 525.5 525.5 525.5 30
770 n0477 11.90 Tricin 4'-O-(threo-β-guaiacylglyceryl) ether Flavonoid C27H26O11 527.1548 527.1546 0.36 527.1546 331.0808 30 Avena sativa Mohamed, B. et al., Phytochemistry 60 (2002) 515–520 C
771 n0478 11.60 Tricin 4'-O-(threo-β-guaiacylglyceryl) ether Flavonoid C27H26O11 527.1548 527.1549 0.21 527.1549 331.0803 30 Avena sativa Mohamed, B. et al., Phytochemistry 60 (2002) 515–520 C
772 mc49228 7.15 527.4 527.4 527.4 10
773 n1544-1 11.30 N,N-caffeoyl,Feruloyl-spermidine derivative Phenolamides 529.4 529.4 163.1 117.0 145.1 376.1 30 Arabidopsis thaliana Jie, L. et al., The plant cell (2009) 318-333 B
774 n1545 1.61 532.3 532.3 145.1 50
775 n1547 11.80 533.2 533.2 161.0 145.4 135.1 159.1 40
776 n1548 15.80 533.2 533.2 161.0 145.4 135.1 159.1 40
777 n1198 1.92 533.3 533.3 362.0 281.2 159.2 182.2 20
778 n1200 5.66 533.4 533.4 309.1 89.4 149.5 247.2 20
779 n0481 1.24 534.9 534.9 436.9 328.0 377.2 20
780 n0482 6.30 534.9 534.9 436.9 328.0 377.2 20
781 n1549 6.93 535.1 535.1 389.3 30
782 n1201 7.53 Apigenin C-pentosyl-C-pentoside Flavonoid C25H26O13 535.1446 535.1438 1.53 535.1438 481.1134 499.1237 517.1336 469.1133 20 Triticum durum Cavaliere, C. et al., Rapid Communications in Mass Spectrometry (2005) 3143-3158 C METLIN
783 n1202 7.32 540.3 540.3 149.2 223.1 209.2 181.2 50
784 n0485 9.14 540.6 540.6 227.2 283.2 256.3 30
785 n0486 5.65 542.3 542.3 169.1 186.0 232.9 277.2 40
786 n0488 17.20 542.3218 542.3218 104.1071 483.2479 146.9811 86.0968 30
787 mc49099 1.16 543.1 543.1 281.0 380.6 30
788 n1203 4.96 543.4 543.4 205.1 333.8 336.0 30
789 n0491 19.30 LPC(1-acyl 20:4) Lysophosphatide C28H50NO7P 544.3398 544.3376 3.99 544.3376 104.1072 485.2641 60.0835 30 D METLIN
790 n2091 19.71 544.4 544.4 485.2 104.0 147.1 339.1 30
791 n0492 1.37 544.9 544.9 251.0 30
792 n0494 9.33 545.1606 545.1606 177.0540 145.0279 208.0601 321.0969 30
793 n0493 11.40 545.2378 545.2378 201.1502 145.1006 441.2233 485.2092 30
794 n0495 13.50 Lehmbachol A C31H30O9 547.1963 547.1964 0.26 547.1964 147.0436 383.1484 231.1016 351.1212 20 D
795 mc29921-2 11.49 547.2 547.2 147.0 30
796 mc29921-1 11.07 547.2 547.2 383.0 147.2 231.2 30
797 n0497 12.50 547.2 547.2 383.0 147.2 231.2 20
798 n0498 14.30 547.2 547.2 383.0 147.2 231.2 20
799 n0499 1.64 547.5 547.5 133.1 20
800 mc43869 1.42 549.2 549.2 133.0 297.1 88.0 345.0 20
801 n0501 8.30 549.4 549.4 513.2 495.1 531.2 411.1 20
802 n1553 8.60 550.4 550.4 184.3 40
803 n0502 8.16 554.5 554.5 135.1 78.4 93.1 139.1 30
804 n0503 6.47 555.4 555.4 118.2 20
805 n0505 12.10 557.1654 557.1654 177.0540 145.0288 303.0878 169.0505 30
806 n1209 18.40 557.2 557.2 539.2 521.1 479.1 467.2 30
807 n0507 17.60 558.4 558.4 499.3 30
808 n0508 7.80 559.1557 559.1557 162.0542 208.0608 190.0499 334.0912 50
809 n1212 7.68 564.2 564.2 547.2 85.3 89.0 177.1 20
810 n0511 6.96 Apigenin C-hexosyl-C-pentoside Flavonoid C26H28O14 565.1552 565.1554 0.21 565.1554 511.1233 547.1433 529.1334 379.0918 30 Oryza sativa Brazier-Hicks, M. et al., The Journal of Biological Chemistry (2007) 17926-17934 C METLIN
811 n0512 1.64 566.4 566.4 152.0 20
812 n0513 7.98 Viscumamide C30H55N5O5 566.4276 566.4278 0.39 566.4278 548.4175 209.1643 322.2482 435.3338 30 D InChI=1S/C30H55N5O5/c1-11-19(9)24-29(39)32-21(13-16(3)4)26(36)31-22(14-17(5)6)27(37)34-25(20(10)12-2)30(40)33-23(15-18(7)8)28(38)35-24/h16-25H,11-15H2,110H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38) KACXIDDXMHJUSH-UHFFFAOYSA-N 559969
813 n1216 13.20 Tricin derivative Flavonoid 569.2 569.2 331.0 314.9 178.9 271.1 40 B
814 mc39232 8.10 569.3 569.3 569.3 10
815 n0516 6.94 572.3 572.3 541.1 20
816 n1218 11.70 572.4 572.4 537.3 433.2 405.2 327.2 20
817 mc48351 9.30 576.2 576.2 207.2 175.1 147.2 119.2 30
818 mc44320 6.10 577.1 577.1 177.0 265.0 144.8 151.3 50
819 n0519 1.37 578.9 578.9 219.0 137.0 235.0 30
820 n1221 9.25 579.1710 579.1710 419.0953 383.0744 543.1487 525.1343 30
821 n0520 6.22 584.4 584.4 227.2 50
822 n0522 6.59 585.5 585.5 118.1 20
823 n1227 6.94 587.1 587.1 569.2 551.2 533.2 467.1 30
824 n0523 1.60 590.4 590.4 115.9 20
825 mc45345 18.58 594.1 594.1 576.8 149.0 20
826 n1555 7.16 Apigenin di-C-hexoside Flavonoid C27H30O15 595.1657 595.1662 0.93 595.1662 463.1230 287.0549 343.0809 449.1020 20 Oryza sativa Brazier-Hicks, M. et al., The Journal of Biological Chemistry (2007) 17926-17934 C METLIN
827 n1229 8.11 Chrysoeriol C-hexosyl-O-pentoside Flavonoid C27H30O15 595.1657 595.1663 0.93 595.1663 433.1136 313.0706 397.0932 415.1036 30 Triticum durum Cavaliere, C. et al., Rapid Communications in Mass Spectrometry (2005) 3143-3158 C METLIN
828 n1554 6.46 595.2 595.2 433.1 577.2 415.1 313.1 20
829 n0525 15.20 595.4 595.4 193.1 149.3 237.1 385.1 50
830 n1230 1.09 597.2 597.2 477.1 579.1 462.1 444.1 40
831 n1231 8.47 598.4 598.4 234.8 30
832 n1232