Mercurial > repos > fgiacomoni > hmdb_ms_search

comparison test-data/out_test03.txt @ 4:6091a80df951 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit e2dfb6f7afeeb7767ef83e9e2c3a2d3e6a94ae98
author fgiacomoni
date Fri, 19 Jan 2018 09:38:17 -0500
parents a3744fb3605c
children 4eb2de7c24d1
comparison
equal deleted inserted replaced
3:505956db90c5 4:6091a80df951
1 ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID 1 ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID
2 mz_00001 175.01 0.000125 [Hydroxidodioxidosulfidosulfate] 113.94453531 H2O3S2 [M+IsoProp+H] 175.009875 HMDB60293 2 mz_00001 175.01 1 [Hydroxidodioxidosulfidosulfate] 113.94453531 H2O3S2 [M+IsoProp+H] 175.009875 HMDB0060293
3 mz_00001 175.01 0.000676 [Mesna] 141.975835438 C2H6O3S2 [M+CH3OH+H] 175.009324 HMDB03745 3 mz_00001 175.01 4 [Mesna] 141.975835438 C2H6O3S2 [M+CH3OH+H] 175.009324 HMDB0003745
4 mz_00001 175.01 0.000895 [Silicic acid] 95.987885149 H4O4Si [M+DMSO+H] 175.009105 HMDB31436 4 mz_00001 175.01 5 [Silicic acid] 95.987885149 H4O4Si [M+DMSO+H] 175.009105 HMDB0031436
5 mz_00001 175.01 0.000914 [De-O-methylsterigmatocystin] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB33657 5 mz_00001 175.01 5 [De-O-methylsterigmatocystin] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB0033657
6 mz_00001 175.01 0.000914 [Aurantricholide B] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB35230 6 mz_00001 175.01 5 [Aurantricholide B] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB0035230
7 mz_00002 238.19 0.000875 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB04043 7 mz_00002 238.19 4 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004043
8 mz_00002 238.19 0.000875 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB36086 8 mz_00002 238.19 4 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0036086
9 mz_00002 238.19 0.000875 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB04472 9 mz_00002 238.19 4 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004472
10 mz_00002 238.19 0.000875 [Geraniol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB05812 10 mz_00002 238.19 4 [Geraniol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0005812
11 mz_00002 238.19 0.000875 [trans-(-)-p-Menth-1-en-3-ol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB35861 11 mz_00002 238.19 4 [trans-(-)-p-Menth-1-en-3-ol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0035861
12 mz_00003 420.16 0.000683 [N-Desmethyl-O-hydroxy rosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB60836 12 mz_00003 420.16 2 [N-Desmethyl-O-hydroxy rosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060836
13 mz_00003 420.16 0.000683 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB60838 13 mz_00003 420.16 2 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060838
14 mz_00003 420.16 0.001237 [Benzyl glycinate 4-methylbenzenesulfonate salt] 337.098393413 C16H19NO5S [M+2ACN+H] 420.158763 HMDB33374 14 mz_00003 420.16 3 [Benzyl glycinate 4-methylbenzenesulfonate salt] 337.098393413 C16H19NO5S [M+2ACN+H] 420.158763 HMDB0033374
15 mz_00003 420.16 0.001268 [Glutarylglycine] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB00590 15 mz_00003 420.16 3 [Glutarylglycine] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB0000590
16 mz_00003 420.16 0.001268 [N-Acetylglutamic acid] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB01138 16 mz_00003 420.16 3 [N-Acetylglutamic acid] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB0001138
17 mz_00004 780.32 0.001444 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB31947 17 mz_00004 780.32 2 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0031947
18 mz_00004 780.32 0.005702 [Mulberrofuran T] 716.298533006 C44H44O9 [M+ACN+Na] 780.314298 HMDB35940 18 mz_00004 780.32 7 [Mulberrofuran T] 716.298533006 C44H44O9 [M+ACN+Na] 780.314298 HMDB0035940
19 mz_00004 780.32 0.007526 [2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB33906 19 mz_00004 780.32 10 [2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB0033906
20 mz_00004 780.32 0.007526 [trans-Grandmarin isovalerate] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB39032 20 mz_00004 780.32 10 [trans-Grandmarin isovalerate] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB0039032
21 mz_00004 780.32 0.007526 [(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB32731 21 mz_00004 780.32 10 [(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB0032731
22 mz_00005 956.25 0.005681 [Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB35451 22 mz_00005 956.25 6 [Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB0035451
23 mz_00005 956.25 0.005681 [Petanin] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB38095 23 mz_00005 956.25 6 [Petanin] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB0038095
24 mz_00005 956.25 0.008359 [Kaempferide 3-rhamnoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB40803 24 mz_00005 956.25 9 [UNKNOWN] 446.121296908 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0153300
25 mz_00005 956.25 0.008359 [Glycitin] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB02219 25 mz_00005 956.25 9 [Kaempferide 3-rhamnoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0040803
26 mz_00005 956.25 0.008359 [Calycosin 7-galactoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB38821 26 mz_00005 956.25 9 [2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one] 446.121296908 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0141944
27 mz_00006 1100.45 0.001166 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB60499 27 mz_00006 1100.45 1 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB0060499
28 mz_00006 1100.45 0.004946 [Cellulose triacetate] 536.210967144 C30H34Cl2N4O [2M+3H2O+2H] 1100.445054 HMDB32198 28 mz_00006 1100.45 4 [Cellulose triacetate] 536.210967144 C30H34Cl2N4O [2M+3H2O+2H] 1100.445054 HMDB0032198
29 mz_00006 1100.45 0.014838 [Lewis X trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB06568 29 mz_00006 1100.45 13 [Lewis X trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0006568
30 mz_00006 1100.45 0.014838 [O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB02060 30 mz_00006 1100.45 13 [O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0002060
31 mz_00006 1100.45 0.014838 [Lewis a trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB06582 31 mz_00006 1100.45 13 [Lewis a trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0006582