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annotate test-data/out_test03.txt @ 14:625fa968d99a draft

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Master branch Updating - - Fxx
author fgiacomoni
date Thu, 10 Jan 2019 09:10:14 -0500
parents 4eb2de7c24d1
children 63ba1cb240b7
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fgiacomoni
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1 ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID
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fgiacomoni
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2 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149376
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fgiacomoni
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3 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149375
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fgiacomoni
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4 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149391
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fgiacomoni
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5 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149392
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fgiacomoni
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6 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149418
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fgiacomoni
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7 mz_00002 238.19 4 [UNKNOWN] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0163116
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fgiacomoni
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8 mz_00002 238.19 4 [UNKNOWN] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0187564
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fgiacomoni
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9 mz_00002 238.19 4 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004043
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fgiacomoni
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10 mz_00002 238.19 4 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0036086
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fgiacomoni
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11 mz_00002 238.19 4 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004472
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fgiacomoni
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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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fgiacomoni
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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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fgiacomoni
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14 mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160148
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fgiacomoni
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15 mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160149
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fgiacomoni
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16 mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0165020
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fgiacomoni
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17 mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162081
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fgiacomoni
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18 mz_00004 780.32 2 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0031947
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19 mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162078
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fgiacomoni
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20 mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162083
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fgiacomoni
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21 mz_00004 780.32 3 [UNKNOWN] 696.262935337 C33H44O16 [M+IsoProp+Na+H] 780.318045 HMDB0150342
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fgiacomoni
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22 mz_00005 956.25 5 [PRE] 956.222252336 C44H44O24 [M+NH4-H2O] 956.244952 HMDB0041300
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23 mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168193
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fgiacomoni
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24 mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168231
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fgiacomoni
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25 mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0138858
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fgiacomoni
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26 mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168237
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fgiacomoni
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27 mz_00006 1100.45 1 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB0060499
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fgiacomoni
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28 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158990
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fgiacomoni
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29 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158993
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fgiacomoni
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30 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0157972
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fgiacomoni
parents: 4
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31 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158992