Mercurial > repos > recetox > msmetaenhancer
view test-data/sample.msp @ 5:893f79026cd8 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 0ed8abfaebf6e5d66771fa0b82b14119e1798817
author | recetox |
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date | Mon, 12 Sep 2022 08:13:58 +0000 |
parents | ce612a11b455 |
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NAME: Hydrogen FORMULA: H2 MW: 2 CASNO: 1333740 ID: 1 COMMENT: NIST MS# 245692, Seq# M1 NUM PEAKS: 2 1.0 20.98 2.0 999.0 NAME: Deuterium FORMULA: D2 MW: 4 CASNO: 7782390 ID: 2 COMMENT: NIST MS# 61316, Seq# M2 NUM PEAKS: 2 2.0 14.99 4.0 999.0 NAME: Methane FORMULA: CH4 MW: 16 CASNO: 74828 ID: 3 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 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 NAME: Methane FORMULA: CH4 MW: 16 CASNO: 74828 ID: 4 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 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 NAME: Methane FORMULA: CH4 MW: 16 CASNO: 74828 ID: 5 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 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 NAME: Methane FORMULA: CH4 MW: 16 CASNO: 74828 ID: 6 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 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