Mercurial > repos > workflow4metabolomics > ms2snoop

view test-data/smol/smol_compounds_pos.csv @ 7:2a1f120a6874 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
author workflow4metabolomics
date Tue, 10 Jan 2023 11:07:48 +0000
parents 78d5a12406c2
children
line wrap: on
line source

compound_name,mz,rtsec,inchikey,elemcomposition
Lupeol,427.3940062,732.0,MQYXUWHLBZFQQO-QGTGJCAVSA-N,C30H50O
Valerenic acid ,235.1698199,726.0,FEBNTWHYQKGEIQ-SUKRRCERSA-N,C15H22O2
Orientin,449.1084015,324.0,PLAPMLGJVGLZOV-VPRICQMDSA-N,C21H20O11
Ellagic acid ,303.0141071,420,AFSDNFLWKVMVRB-UHFFFAOYSA-N,C14H6O8
Rutin ,611.161225,336.0,IKGXIBQEEMLURG-NVPNHPEKSA-N,C27H30O16
Quercetin,303.0504927,384.0,REFJWTPEDVJJIY-UHFFFAOYSA-N,C15H10O7
Caffeine ,195.0882156,279.00,RYYVLZVUVIJVGH-UHFFFAOYSA-N,C8H10N4O2
Caffeic acid,181.0500987,297.00,QAIPRVGONGVQAS-DUXPYHPUSA-N,C9H8O4
Berberine,336.123583,450.0,YBHILYKTIRIUTE-UHFFFAOYSA-N,C20H18NO4+
Theobromine ,181.0725655,216.0,YAPQBXQYLJRXSA-UHFFFAOYSA-N,C7H8N4O2
Bergapten ,217.0500987,555.00,BGEBZHIAGXMEMV-UHFFFAOYSA-N,C12H8O4