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annotate test-data/out_test02.txt @ 21:63ba1cb240b7 draft

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Prod branch Updating - - Fxx
author fgiacomoni
date Thu, 14 Feb 2019 08:36:52 -0500
parents 625fa968d99a
children 453fbe98925a
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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(2+)] 9.012182135 Be [M+NH4-H2O] 7.02033 HMDB0002387
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fgiacomoni
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3 mz_00002 75.05547146 2 [N-Nitrosodimethylamine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB0031419
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fgiacomoni
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4 mz_00002 75.05547146 2 [Acetohydrazide] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB0060428
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5 mz_00002 75.05547146 2 [Glycinamid] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB0062472
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fgiacomoni
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6 mz_00002 75.05547146 2 [Creatine] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB0000064
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7 mz_00002 75.05547146 2 [3-Guanidinopropanoic acid] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB0013222
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8 mz_00003 75.08059797 0 [Pyrophosphate] 177.943225506 H4O7P2 [M+H+2Na] 75.080599 HMDB0000250
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9 mz_00003 75.08059797 0 [Pyrophosphate] 177.943225506 H4O7P2 [M+H+2Na] 75.080599 HMDB0155221
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10 mz_00003 75.08059797 2 [1-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB0004327
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11 mz_00003 75.08059797 2 [Tert-butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB0031456
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12 mz_00003 75.08059797 2 [Isobutanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB0006006
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fgiacomoni
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13 mz_00004 76.03942694 2 [L-Aspartic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB0000191
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fgiacomoni
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14 mz_00004 76.03942694 2 [Glycinate] 74.024751953 C2H4NO2 [M+H] 76.039304 HMDB0161401
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15 mz_00004 76.03942694 2 [Ethyl nitrite] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB0031239
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16 mz_00004 76.03942694 2 [Aspartic acid] 133.037507709 C4H7NO4 [M+H+NH4] 76.039304 HMDB0062186
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17 mz_00004 76.03942694 2 [Aspartic acid] 133.037507709 C4H7NO4 [M+H+NH4] 76.039304 HMDB0062501
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fgiacomoni
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18 mz_00005 76.07584477 2 [Propanolamine] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0140038
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fgiacomoni
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19 mz_00005 76.07584477 2 [N-Methylethanolamine] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0142449
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20 mz_00005 76.07584477 2 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0000925
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fgiacomoni
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21 mz_00005 76.07584477 2 [1-amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0012136
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22 mz_00005 76.07584477 2 [2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol] 133.110278727 C6H15NO2 [M+H+NH4] 76.075689 HMDB0168716
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fgiacomoni
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23 mz_00006 76.07593168 3 [Propanolamine] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0140038
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fgiacomoni
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24 mz_00006 76.07593168 3 [N-Methylethanolamine] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0142449
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fgiacomoni
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25 mz_00006 76.07593168 3 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0000925
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fgiacomoni
parents: 14
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26 mz_00006 76.07593168 3 [1-amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0012136
63ba1cb240b7 Prod branch Updating - - Fxx
fgiacomoni
parents: 14
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27 mz_00006 76.07593168 3 [2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol] 133.110278727 C6H15NO2 [M+H+NH4] 76.075689 HMDB0168716