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annotate test-data/out_test02.txt @ 29:29195cb5d378 draft default tip

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master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Tue, 04 Jun 2024 09:42:17 +0000
parents 8f7546d0b925
children
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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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2 mz_00001 7.02080998 68 [Beryllium] 9.012182135 Be [M+NH4-H2O] 7.02033 HMDB0002387
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3 mz_00002 75.05547146 2 [O-Methylisourea] 74.048012821 C2H6N2O [M+H] 75.055289 HMDB0255861
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4 mz_00002 75.05547146 2 [N-Propyl-N-nitrosourea] 131.069476542 C4H9N3O2 [M+H+NH4] 75.055288 HMDB0255236
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fgiacomoni
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5 mz_00002 75.05547146 2 [N-METHYL-N-FORMYLHYDRAZINE] 74.048012821 C2H6N2O [M+H] 75.055289 HMDB0255179
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fgiacomoni
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6 mz_00002 75.05547146 2 [Asparaginamide] 131.069476542 C4H9N3O2 [M+H+NH4] 75.055288 HMDB0248665
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7 mz_00002 75.05547146 10 [o-Acetylhydroxylamine] 75.032028405 C2H5NO2 [M+NH4-H2O] 75.054728 HMDB0248304
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8 mz_00003 75.08059797 2 ["Propan-2,2-diyl"] 42.046950193 C3H6 [M+CH3OH+H] 75.080439 HMDB0251402
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9 mz_00003 75.08059797 5 [Methylene] 14.015650064 CH2 [M+IsoProp+H] 75.08099 HMDB0249629
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10 mz_00003 75.08059797 1 [Ethanol] 46.041864814 C2H6O [2M+H-H2O] 75.08053 HMDB0000108
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11 mz_00003 75.08059797 2 [Cyclopropane] 42.046950193 C3H6 [M+CH3OH+H] 75.080439 HMDB0250673
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12 mz_00003 75.08059797 0 [Pyrophosphate] 177.943225506 H4O7P2 [M+H+2Na] 75.080599 HMDB0000250
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fgiacomoni
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13 mz_00004 76.03942694 6 [Tri-hydroxymethylaminomethane] 93.042593089 C2H7NO3 [M+H-H2O] 76.039893 HMDB0259134
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14 mz_00004 76.03942694 5 [Glutamic acid diethyl ester] 203.115758031 C9H17NO4 [M+2H+Na] 76.039843 HMDB0252807
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15 mz_00004 76.03942694 2 [Methylcarbonyloxy] 58.005479304 C2H2O2 [M+NH4] 76.039302 HMDB0249651
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16 mz_00004 76.03942694 2 [o-Acetylhydroxylamine] 75.032028405 C2H5NO2 [M+H] 76.039304 HMDB0248304
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fgiacomoni
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17 mz_00004 76.03942694 6 ["2-Aminoethane-1,1,1-triol"] 93.042593089 C2H7NO3 [M+H-H2O] 76.039893 HMDB0247334
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18 mz_00005 76.07584477 2 [2-(2-Hydroxypropan-2-ylamino)propan-2-ol] 133.110278727 C6H15NO2 [M+H+NH4] 76.075689 HMDB0257796
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fgiacomoni
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19 mz_00005 76.07584477 9 [Propanediol] 76.052429498 C3H8O2 [M+NH4-H2O] 76.075129 HMDB0256813
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20 mz_00005 76.07584477 2 [Aminopropanol] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0248330
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fgiacomoni
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21 mz_00005 76.07584477 2 [2-Methoxyethylamine] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0245205
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fgiacomoni
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22 mz_00005 76.07584477 2 [(E)-1-Propenol] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB0243637
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23 mz_00006 76.07593168 3 [2-(2-Hydroxypropan-2-ylamino)propan-2-ol] 133.110278727 C6H15NO2 [M+H+NH4] 76.075689 HMDB0257796
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fgiacomoni
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24 mz_00006 76.07593168 11 [Propanediol] 76.052429498 C3H8O2 [M+NH4-H2O] 76.075129 HMDB0256813
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25 mz_00006 76.07593168 3 [Aminopropanol] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0248330
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fgiacomoni
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26 mz_00006 76.07593168 3 [2-Methoxyethylamine] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0245205
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fgiacomoni
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27 mz_00006 76.07593168 3 [(E)-1-Propenol] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB0243637