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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
author recetox
date Tue, 07 May 2024 12:25:30 +0000
parents 79818ce5a8bf
children
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NAME: Water
FORMULA: H2O
MW: 18
CASNO: 7732185
ID: 9
COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
NUM PEAKS: 5
STDINCHI: InChI=1S/H2O/h1H2
SMILES: O
16.0	8.99
17.0	211.81
18.0	999.0
19.0	5.0
20.0	3.0

NAME: Methyl Alcohol
FORMULA: CH4O
MW: 32
CASNO: 67561
ID: 32
COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
NUM PEAKS: 16
STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3
SMILES: CO
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