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comparison test-data/out_test03.txt @ 10:4eb2de7c24d1 draft

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Master branch Updating - - Fxx
author fgiacomoni
date Mon, 01 Oct 2018 10:36:30 -0400
parents 6091a80df951
children 625fa968d99a
comparison
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9:c32280662103 10:4eb2de7c24d1
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 1 [Hydroxidodioxidosulfidosulfate] 113.94453531 H2O3S2 [M+IsoProp+H] 175.009875 HMDB0060293 2 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149376
3 mz_00001 175.01 4 [Mesna] 141.975835438 C2H6O3S2 [M+CH3OH+H] 175.009324 HMDB0003745 3 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149375
4 mz_00001 175.01 5 [Silicic acid] 95.987885149 H4O4Si [M+DMSO+H] 175.009105 HMDB0031436 4 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149391
5 mz_00001 175.01 5 [De-O-methylsterigmatocystin] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB0033657 5 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149392
6 mz_00001 175.01 5 [Aurantricholide B] 310.047738052 C17H10O6 [M+H+K] 175.009086 HMDB0035230 6 mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149418
7 mz_00002 238.19 4 [UNKNOWN] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0163116
8 mz_00002 238.19 4 [UNKNOWN] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0187564
7 mz_00002 238.19 4 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004043 9 mz_00002 238.19 4 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004043
8 mz_00002 238.19 4 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0036086 10 mz_00002 238.19 4 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0036086
9 mz_00002 238.19 4 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004472 11 mz_00002 238.19 4 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004472
10 mz_00002 238.19 4 [Geraniol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0005812
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 2 [N-Desmethyl-O-hydroxy rosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060836 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 2 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060838 13 mz_00003 420.16 2 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060838
14 mz_00003 420.16 3 [Benzyl glycinate 4-methylbenzenesulfonate salt] 337.098393413 C16H19NO5S [M+2ACN+H] 420.158763 HMDB0033374 14 mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160148
15 mz_00003 420.16 3 [Glutarylglycine] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB0000590 15 mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160149
16 mz_00003 420.16 3 [N-Acetylglutamic acid] 189.063722467 C7H11NO5 [2M+ACN+H] 420.161268 HMDB0001138 16 mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0165020
17 mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162081
17 mz_00004 780.32 2 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0031947 18 mz_00004 780.32 2 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0031947
18 mz_00004 780.32 7 [Mulberrofuran T] 716.298533006 C44H44O9 [M+ACN+Na] 780.314298 HMDB0035940 19 mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162078
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 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162083
20 mz_00004 780.32 10 [trans-Grandmarin isovalerate] 376.152203122 C20H24O7 [2M+3H2O+2H] 780.327526 HMDB0039032 21 mz_00004 780.32 3 [UNKNOWN] 696.262935337 C33H44O16 [M+IsoProp+Na+H] 780.318045 HMDB0150342
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 5 [PRE] 956.222252336 C44H44O24 [M+NH4-H2O] 956.244952 HMDB0041300
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 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168193
23 mz_00005 956.25 6 [Petanin] 933.266462874 C43H49O23 [M+Na] 956.255681 HMDB0038095 24 mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168231
24 mz_00005 956.25 9 [UNKNOWN] 446.121296908 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0153300 25 mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0138858
25 mz_00005 956.25 9 [Kaempferide 3-rhamnoside] 446.121296924 C22H22O10 [2M+ACN+Na] 956.258359 HMDB0040803 26 mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168237
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 1 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB0060499 27 mz_00006 1100.45 1 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB0060499
28 mz_00006 1100.45 4 [Cellulose triacetate] 536.210967144 C30H34Cl2N4O [2M+3H2O+2H] 1100.445054 HMDB0032198 28 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158990
29 mz_00006 1100.45 13 [Lewis X trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0006568 29 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158993
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 30 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0157972
31 mz_00006 1100.45 13 [Lewis a trisaccharide] 529.200669455 C20H35NO15 [2M+ACN+H] 1100.435162 HMDB0006582 31 mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158992