Mercurial > repos > workflow4metabolomics > ms2snoop

comparison test-data/smol/smol_compounds_pos.csv @ 5:78d5a12406c2 draft

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planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
author workflow4metabolomics
date Fri, 05 Aug 2022 17:25:45 +0000
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4:856001213966 5:78d5a12406c2
1 compound_name,mz,rtsec,inchikey,elemcomposition
2 Lupeol,427.3940062,732.0,MQYXUWHLBZFQQO-QGTGJCAVSA-N,C30H50O
3 Valerenic acid ,235.1698199,726.0,FEBNTWHYQKGEIQ-SUKRRCERSA-N,C15H22O2
4 Orientin,449.1084015,324.0,PLAPMLGJVGLZOV-VPRICQMDSA-N,C21H20O11
5 Ellagic acid ,303.0141071,420,AFSDNFLWKVMVRB-UHFFFAOYSA-N,C14H6O8
6 Rutin ,611.161225,336.0,IKGXIBQEEMLURG-NVPNHPEKSA-N,C27H30O16
7 Quercetin,303.0504927,384.0,REFJWTPEDVJJIY-UHFFFAOYSA-N,C15H10O7
8 Caffeine ,195.0882156,279.00,RYYVLZVUVIJVGH-UHFFFAOYSA-N,C8H10N4O2
9 Caffeic acid,181.0500987,297.00,QAIPRVGONGVQAS-DUXPYHPUSA-N,C9H8O4
10 Berberine,336.123583,450.0,YBHILYKTIRIUTE-UHFFFAOYSA-N,C20H18NO4+
11 Theobromine ,181.0725655,216.0,YAPQBXQYLJRXSA-UHFFFAOYSA-N,C7H8N4O2
12 Bergapten ,217.0500987,555.00,BGEBZHIAGXMEMV-UHFFFAOYSA-N,C12H8O4