Mercurial > repos > fgiacomoni > hmdb_ms_search

annotate test-data/out_test04.txt @ 27:144e4a8ad000 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Mon, 06 Nov 2023 17:32:31 +0000
parents 76872ac24fb2
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
21
63ba1cb240b7 Prod branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
1 ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID
26
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
2 mz_00001 175.01 78 [DL-Isocitric acid lactone] 174.016437913 C6H6O6 [M+H] 175.023714 HMDB0341313
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
3 mz_00001 175.01 38 [Pyridin-3-yl sulfate] 173.986652367 C5H4NO4S [M+NH4-H2O] 175.016628 HMDB0304907
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
4 mz_00001 175.01 271 [Trinitrosotrimethylenetriamine] 174.050138077 C3H6N6O3 [M+H] 175.057414 HMDB0259249
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
5 mz_00001 175.01 211 [Semidehydroascorbic acid] 175.024262945 C6H7O6 [M+NH4-H2O] 175.046963 HMDB0258226
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
6 mz_00001 175.01 166 ["Naphthalene-1,2,4-trione"] 174.031694053 C10H6O3 [M+H] 175.03897 HMDB0257698
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
7 mz_00002 238.19 41 ["N,N-di-n-propyldopamine"] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0255249
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
8 mz_00002 238.19 41 [Deacetylmoxisylyte] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0250903
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
9 mz_00002 238.19 109 ["(2E,4E)-pentadeca-2,4-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340866
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
10 mz_00002 238.19 109 ["(6Z,9Z)-pentadeca-6,9-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340865
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
11 mz_00002 238.19 109 ["(3Z,5Z)-pentadeca-3,5-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340864
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
12 mz_00003 420.16 93 [Tapentadol-beta-D-glucuronide] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0341397
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
13 mz_00003 420.16 31 ["10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"] 420.1240702 C24H21ClN2O3 [M+NH4-H2O] 420.14677 HMDB0259567
24
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
14 mz_00003 420.16 93 ["N-Acetyl-9-aminominocycline, (4R)-"] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0259457
26
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
15 mz_00003 420.16 91 [Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone] 420.175732517 C18H24N6O6 [M+NH4-H2O] 420.198433 HMDB0259129
24
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
16 mz_00003 420.16 22 [Reduced ketanserin] 397.180169808 C22H24FN3O3 [M+Na] 420.169388 HMDB0257133
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
17 mz_00004 780.32 53 [Vaniprevir] 757.372049545 C38H55N5O9S [M+Na] 780.361268 HMDB0259762
26
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
18 mz_00004 780.32 12 [Ravtansine] 779.3218438 C38H54ClN3O10S [M+H] 780.32912 HMDB0247402
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
19 mz_00004 780.32 37 [2-Hydroxypropyl starch] 780.326323443 C31H56O22 [M+NH4-H2O] 780.349023 HMDB0303342
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
20 mz_00004 780.32 63 ["N,N'-Diacetylchitobiosyldiphosphodolichol"] 780.248300452 C28H50N2O19P2 [M+NH4-H2O] 780.271 HMDB0001196
76872ac24fb2 master branch Updating with tag :CI_COMMIT_TAG - - Fxx
fgiacomoni
parents: 24
diff changeset
21 mz_00004 780.32 55 [3'-Sialyl-3-fucosyllactose] 779.269536879 C29H49NO23 [M+H] 780.276813 HMDB0006606
24
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
22 mz_00005 956.25 10 [undec-10-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300959
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
23 mz_00005 956.25 10 [Undec-8-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300958
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
24 mz_00005 956.25 10 [Undec-9-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300957
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
25 mz_00005 956.25 10 [Undec-3-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300956
d8e2ede293a6 Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
fgiacomoni
parents: 22
diff changeset
26 mz_00005 956.25 10 [(7E)-Undec-7-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300955
21
63ba1cb240b7 Prod branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
27 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A