Mercurial > repos > recetox > riassigner

diff test-data/nist_ei_ms_2mols_output.msp @ 4:79818ce5a8bf draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
author: recetox
date: Thu, 22 Feb 2024 10:40:24 +0000
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/nist_ei_ms_2mols_output.msp	Thu Feb 22 10:40:24 2024 +0000
@@ -0,0 +1,43 @@
+FORMULA: H2O
+CASNO: 7732185
+ID: 9
+COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
+SMILES: O
+COMPOUND_NAME: Water
+NOMINAL_MASS: 18
+INCHI: InChI=1S/H2O/h1H2
+RETENTION_INDEX: 317
+NUM PEAKS: 5
+16.0        8.99
+17.0        211.81
+18.0        999.0
+19.0        5.0
+20.0        3.0
+
+FORMULA: CH4O
+CASNO: 67561
+ID: 32
+COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
+SMILES: CO
+COMPOUND_NAME: Methyl Alcohol
+NOMINAL_MASS: 32
+INCHI: InChI=1S/CH4O/c1-2/h2H,1H3
+RETENTION_INDEX: 354
+NUM PEAKS: 16
+2.0         3.0
+12.0        2.0
+13.0        5.99
+14.0        15.99
+15.0        122.89
+16.0        1.0
+17.0        3.0
+18.0        6.99
+19.0        1.0
+28.0        44.96
+29.0        444.6
+30.0        63.94
+31.0        999.0
+32.0        742.33
+33.0        10.99
+34.0        1.0
+