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comparison test-data/out_test02.txt @ 4:6091a80df951 draft

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planemo upload commit e2dfb6f7afeeb7767ef83e9e2c3a2d3e6a94ae98
author fgiacomoni
date Fri, 19 Jan 2018 09:38:17 -0500
parents a3744fb3605c
children 625fa968d99a
comparison
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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 7.02080998 0 UNKNOWN N/A N/A N/A N/A N/A 2 mz_00001 7.02080998 0 UNKNOWN N/A N/A N/A N/A N/A
3 mz_00002 75.05547146 0.00018246 [N-Nitrosodimethylamine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB31419 3 mz_00002 75.05547146 2 [N-Nitrosodimethylamine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB0031419
4 mz_00002 75.05547146 0.00018246 [Acetylhydrazine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB60428 4 mz_00002 75.05547146 2 [Acetylhydrazine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB0060428
5 mz_00002 75.05547146 0.00018346 [Creatine] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB00064 5 mz_00002 75.05547146 2 [glycinamide] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB0062472
6 mz_00002 75.05547146 0.00018346 [Beta-Guanidinopropionic acid] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB13222 6 mz_00002 75.05547146 2 [Creatine] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB0000064
7 mz_00002 75.05547146 0.00018446 [Nitrogen oxides] 33.021463723 H3NO [M+ACN+H] 75.055287 HMDB32439 7 mz_00002 75.05547146 2 [Beta-Guanidinopropionic acid] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB0013222
8 mz_00003 75.08059797 0.00015697 [1-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB04327 8 mz_00003 75.08059797 0 [UNKNOWN] 177.943225506 H4O7P2 [M+H+2Na] 75.080599 HMDB0155221
9 mz_00003 75.08059797 0.00015697 [UNKNOWN] 74.073164942 C4H10O [M+H] 75.080441 HMDB62103 9 mz_00003 75.08059797 2 [1-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB0004327
10 mz_00003 75.08059797 0.00015697 [2-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB11469 10 mz_00003 75.08059797 2 [UNKNOWN] 74.073164942 C4H10O [M+H] 75.080441 HMDB0062103
11 mz_00003 75.08059797 0.00015697 [Isobutanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB06006 11 mz_00003 75.08059797 2 [1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether] 74.073164942 C4H10O [M+H] 75.080441 HMDB0062326
12 mz_00003 75.08059797 0.00015697 [2-Methylpropan-2-ol] 74.073164942 C4H10O [M+H] 75.080441 HMDB31456 12 mz_00003 75.08059797 2 [2-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB0011469
13 mz_00004 76.03942694 0.00012294 [L-Aspartic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB00191 13 mz_00004 76.03942694 2 [L-Aspartic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB0000191
14 mz_00004 76.03942694 0.00012294 [Ethyl nitrite] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB31239 14 mz_00004 76.03942694 2 [Ethyl nitrite] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB0031239
15 mz_00004 76.03942694 0.00012294 [Glycine] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB00123 15 mz_00004 76.03942694 2 [1-deoxy-1-(N6-lysino)-D-fructose] 133.037507709 C4H7NO4 [M+H+NH4] 76.039304 HMDB0062186
16 mz_00004 76.03942694 0.00012294 [Acetohydroxamic Acid] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB14691 16 mz_00004 76.03942694 2 [Glycine] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB0000123
17 mz_00004 76.03942694 0.00012294 [Iminodiacetic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB11753 17 mz_00004 76.03942694 2 [Acetohydroxamic Acid] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB0014691
18 mz_00005 76.07584477 0.00015477 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136 18 mz_00005 76.07584477 2 [3-aminopropan-1-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0140038
19 mz_00005 76.07584477 0.00015477 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925 19 mz_00005 76.07584477 2 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0012136
20 mz_00005 76.07584477 0.00015677 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652 20 mz_00005 76.07584477 2 [2-(methylamino)ethan-1-ol] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0142449
21 mz_00005 76.07584477 0.00015677 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143 21 mz_00005 76.07584477 2 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0000925
22 mz_00005 76.07584477 0.00015677 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558 22 mz_00005 76.07584477 2 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB0031652
23 mz_00006 76.07593168 0.00024168 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136 23 mz_00006 76.07593168 3 [3-aminopropan-1-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0140038
24 mz_00006 76.07593168 0.00024168 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925 24 mz_00006 76.07593168 3 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0012136
25 mz_00006 76.07593168 0.00024368 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652 25 mz_00006 76.07593168 3 [2-(methylamino)ethan-1-ol] 75.068413914 C3H9NO [M+H] 76.07569 HMDB0142449
26 mz_00006 76.07593168 0.00024368 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143 26 mz_00006 76.07593168 3 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB0000925
27 mz_00006 76.07593168 0.00024368 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558 27 mz_00006 76.07593168 3 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB0031652