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annotate test-data/out_test04.txt @ 24:d8e2ede293a6 draft

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Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
author fgiacomoni
date Thu, 19 May 2022 14:41:34 +0000
parents 453fbe98925a
children 76872ac24fb2
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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 175.01 280 [4-Hydrazinylpyridine-3-carboxamide] 152.069810894 C6H8N4O [M+Na] 175.059029 HMDB0258083
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fgiacomoni
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3 mz_00001 175.01 29 [9-Sulfanylpurine] 152.015667319 C5H4N4S [M+Na] 175.004885 HMDB0257842
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4 mz_00001 175.01 50 [S-Phenyl thioacetate] 152.029586052 C8H8OS [M+Na] 175.018804 HMDB0257424
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5 mz_00001 175.01 216 ["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0255171
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6 mz_00001 175.01 216 [Methyl pyridone carboxamide] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0254609
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7 mz_00002 238.19 204 [Ethyl butylacetylaminopropionate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0246904
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8 mz_00002 238.19 204 [Hexaminolevulinate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0253144
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9 mz_00002 238.19 149 [ω-hydroxylaurate] 215.165268181 C12H23O3 [M+Na] 238.154486 HMDB0304547
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10 mz_00002 238.19 157 [Diethylcarbamazine N-oxide] 215.163376931 C10H21N3O2 [M+Na] 238.152595 HMDB0060817
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11 mz_00002 238.19 204 [N-Nonanoylglycine] 215.152143543 C11H21NO3 [M+Na] 238.141362 HMDB0013279
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12 mz_00003 420.16 93 ["N-Acetyl-9-aminominocycline, (4R)-"] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0259457
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fgiacomoni
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13 mz_00003 420.16 22 [Reduced ketanserin] 397.180169808 C22H24FN3O3 [M+Na] 420.169388 HMDB0257133
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14 mz_00003 420.16 58 ["1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"] 397.146264521 C19H17F2N7O [M+Na] 420.135483 HMDB0254773
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15 mz_00003 420.16 4 [6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one] 397.16893642 C23H24FNO4 [M+Na] 420.158154 HMDB0253359
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16 mz_00003 420.16 40 [CI-1044] 397.153874872 C23H19N5O2 [M+Na] 420.143093 HMDB0250223
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17 mz_00004 780.32 53 [Vaniprevir] 757.372049545 C38H55N5O9S [M+Na] 780.361268 HMDB0259762
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18 mz_00005 956.25 10 [undec-10-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300959
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19 mz_00005 956.25 10 [Undec-8-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300958
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20 mz_00005 956.25 10 [Undec-9-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300957
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21 mz_00005 956.25 10 [Undec-3-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300956
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22 mz_00005 956.25 10 [(7E)-Undec-7-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300955
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23 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A