Mercurial > repos > fgiacomoni > hmdb_ms_search

annotate test-data/out_test03.tabular @ 9:c32280662103 draft

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Master branch Updating - - Fxx
author fgiacomoni
date Wed, 19 Sep 2018 11:09:30 -0400
parents 6091a80df951
children 4eb2de7c24d1
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1 ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID
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2 mz_00001 175.01 1 [Hydroxidodioxidosulfidosulfate] 113.94453531 H2O3S2 [M+IsoProp+H] 175.009875 HMDB0060293
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3 mz_00001 175.01 4 [Mesna] 141.975835438 C2H6O3S2 [M+CH3OH+H] 175.009324 HMDB0003745
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4 mz_00001 175.01 5 [Silicic acid] 95.987885149 H4O4Si [M+DMSO+H] 175.009105 HMDB0031436
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5 mz_00001 175.01 5 [De-O-methylsterigmatocystin] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB0033657
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6 mz_00001 175.01 5 [Aurantricholide B] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB0035230
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7 mz_00002 238.19 4 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004043
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8 mz_00002 238.19 4 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0036086
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9 mz_00002 238.19 4 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004472
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10 mz_00002 238.19 4 [Geraniol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0005812
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11 mz_00002 238.19 4 [trans-(-)-p-Menth-1-en-3-ol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0035861
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12 mz_00003 420.16 2 [N-Desmethyl-O-hydroxy rosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060836
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13 mz_00003 420.16 2 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060838
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14 mz_00003 420.16 3 [Benzyl glycinate 4-methylbenzenesulfonate salt] 337.098393413 C16H19NO5S [M+2ACN+H] 420.158763 HMDB0033374
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15 mz_00003 420.16 3 [Glutarylglycine] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB0000590
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16 mz_00003 420.16 3 [N-Acetylglutamic acid] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB0001138
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17 mz_00004 780.32 2 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0031947
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18 mz_00004 780.32 7 [Mulberrofuran T] 716.298533006 C44H44O9 [M+ACN+Na] 780.314298 HMDB0035940
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19 mz_00004 780.32 10 [2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB0033906
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20 mz_00004 780.32 10 [trans-Grandmarin isovalerate] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB0039032
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21 mz_00004 780.32 10 [(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB0032731
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22 mz_00005 956.25 6 [Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB0035451
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23 mz_00005 956.25 6 [Petanin] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB0038095
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24 mz_00005 956.25 9 [UNKNOWN] 446.121296908 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0153300
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25 mz_00005 956.25 9 [Kaempferide 3-rhamnoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0040803
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26 mz_00005 956.25 9 [2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one] 446.121296908 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0141944
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27 mz_00006 1100.45 1 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB0060499
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28 mz_00006 1100.45 4 [Cellulose triacetate] 536.210967144 C30H34Cl2N4O [2M+3H2O+2H] 1100.445054 HMDB0032198
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29 mz_00006 1100.45 13 [Lewis X trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0006568
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30 mz_00006 1100.45 13 [O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0002060
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31 mz_00006 1100.45 13 [Lewis a trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0006582