Mercurial > repos > fgiacomoni > hmdb_ms_search
diff test-data/out_test03.tabular @ 24:d8e2ede293a6 draft
Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
| author | fgiacomoni |
|---|---|
| date | Thu, 19 May 2022 14:41:34 +0000 |
| parents | 453fbe98925a |
| children |
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--- a/test-data/out_test03.tabular Thu May 19 13:43:09 2022 +0000 +++ b/test-data/out_test03.tabular Thu May 19 14:41:34 2022 +0000 @@ -1,11 +1,19 @@ ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 175.01 23 [Phenol sulphate] 173.99867937 C6H6O4S [M+H] 175.005955 HMDB0060015 -mz_00001 175.01 78 [trans-Aconitic acid] 174.016437924 C6H6O6 [M+H] 175.023714 HMDB0000958 -mz_00001 175.01 78 [cis-Aconitic acid] 174.016437924 C6H6O6 [M+H] 175.023714 HMDB0000072 -mz_00001 175.01 78 [Dehydroascorbic acid] 174.016437924 C6H6O6 [M+H] 175.023714 HMDB0001264 -mz_00001 175.01 78 [dehydroascorbide(1-)] 174.016437913 C6H6O6 [M+H] 175.023714 HMDB0062706 -mz_00002 238.19 0 UNKNOWN N/A N/A N/A N/A N/A -mz_00003 420.16 57 [Fenvalerate] 419.128821282 C25H22ClNO3 [M+H] 420.136097 HMDB0031791 +mz_00001 175.01 271 [Trinitrosotrimethylenetriamine] 174.050138077 C3H6N6O3 [M+H] 175.057414 HMDB0259249 +mz_00001 175.01 166 ["Naphthalene-1,2,4-trione"] 174.031694053 C10H6O3 [M+H] 175.03897 HMDB0257698 +mz_00001 175.01 70 [Phenyl phosphonothioate] 173.990437637 C6H7O2PS [M+H] 174.997714 HMDB0256424 +mz_00001 175.01 71 [p-TOLUENESULFONYL FLUORIDE] 174.015078802 C7H7FO2S [M+H] 175.022355 HMDB0256057 +mz_00001 175.01 78 [Aconitic acid] 174.016437913 C6H6O6 [M+H] 175.023714 HMDB0247961 +mz_00002 238.19 41 ["N,N-di-n-propyldopamine"] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0255249 +mz_00002 238.19 6 [Ethoxybenzyl diethylenetriamine] 237.184112373 C13H23N3O [M+H] 238.191388 HMDB0252022 +mz_00002 238.19 41 [Deacetylmoxisylyte] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0250903 +mz_00002 238.19 194 [viloxazine] 237.136493476 C13H19NO3 [M+H] 238.143769 HMDB0259807 +mz_00003 420.16 87 [Cligosiban] 419.1160454 C19H19ClFN5O3 [M+H] 420.123321 HMDB0256366 +mz_00003 420.16 22 [Perphenazine sulfoxide] 419.143426 C21H26ClN3O2S [M+H] 420.150702 HMDB0256352 +mz_00003 420.16 13 ["Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-"] 419.147469339 C15H25N5O7S [M+H] 420.154745 HMDB0253933 +mz_00003 420.16 56 [Dolutegravir] 419.12927705 C20H19F2N3O5 [M+H] 420.136553 HMDB0251580 +mz_00003 420.16 31 [Acorafloxacin] 419.165662559 C21H23F2N3O4 [M+H] 420.172939 HMDB0247964 +mz_00004 780.32 12 [Ravtansine] 779.3218438 C38H54ClN3O10S [M+H] 780.32912 HMDB0247402 mz_00004 780.32 55 [3'-Sialyl-3-fucosyllactose] 779.269536879 C29H49NO23 [M+H] 780.276813 HMDB0006606 -mz_00005 956.25 0 UNKNOWN N/A N/A N/A N/A N/A +mz_00005 956.25 43 [jasmonoyl-CoA] 955.201134221 C33H48N7O18P3S [M+H] 956.20841 HMDB0304397 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A