Mercurial > repos > workflow4metabolomics > ms2snoop

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

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
author workflow4metabolomics
date Fri, 05 Aug 2022 17:25:45 +0000
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/smol/smol_compounds_pos.csv	Fri Aug 05 17:25:45 2022 +0000
@@ -0,0 +1,12 @@
+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
\ No newline at end of file