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view test-data/sample_out.msp @ 11:791bf4d9b06c draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 17a9f7a879086d08cd5e8ce11f2eb22f1e054ea5
author recetox
date Tue, 16 Apr 2024 11:23:32 +0000
parents 2ada1099f42e
children a6af1e124e06
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FORMULA: H2
MW: 2
CASNO: 1333-74-0
ID: 1
COMMENT: NIST MS# 245692, Seq# M1
COMPOUND_NAME: Hydrogen
INCHI: InChI=1S/H2/h1H
CANONICAL_SMILES: [HH]
NUM PEAKS: 2
1.0         20.98
2.0         999.0

FORMULA: D2
MW: 4
CASNO: 7782-39-0
ID: 2
COMMENT: NIST MS# 61316, Seq# M2
COMPOUND_NAME: Deuterium
INCHI: InChI=1S/H2/h1H/i1+1D
CANONICAL_SMILES: [HH]
NUM PEAKS: 2
2.0         14.99
4.0         999.0

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 3
COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
COMPOUND_NAME: Methane
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0        37.97
13.0        105.9
14.0        203.82
15.0        886.2
16.0        999.0
17.0        15.99

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 4
COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
COMPOUND_NAME: Methane
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0        25.98
13.0        85.92
14.0        170.85
15.0        855.23
16.0        999.0
17.0        10.99

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 5
COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
COMPOUND_NAME: Methane
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0        7.99
13.0        28.97
14.0        74.93
15.0        753.32
16.0        999.0
17.0        11.99

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 6
COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
COMPOUND_NAME: Methane
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
12.0        25.98
13.0        74.93
14.0        152.86
15.0        829.25
16.0        999.0
17.0        10.99