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comparison test-data/RP022611.txt @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
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-1:000000000000 0:fd5c0b39569a
1 ACCESSION: RP022611
2 RECORD_TITLE: D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
3 DATE: 2017.11.29
4 AUTHORS: BGC, Helmholtz Zentrum Muenchen
5 LICENSE: CC BY
6 COPYRIGHT: Copyright (C) 2017
7 COMMENT: CONFIDENCE standard compound
8 COMMENT: INTERNAL_ID 226
9 CH$NAME: D-Glucose
10 CH$NAME: (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
11 CH$COMPOUND_CLASS: N/A; Metabolomics Standard
12 CH$FORMULA: C6H12O6
13 CH$EXACT_MASS: 180.0634
14 CH$SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
15 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
16 CH$LINK: CAS 50-99-7
17 CH$LINK: CHEBI 4167
18 CH$LINK: KEGG C00031
19 CH$LINK: PUBCHEM CID:5793
20 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-GASJEMHNSA-N
21 CH$LINK: CHEMSPIDER 5589
22 AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
23 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
24 AC$MASS_SPECTROMETRY: MS_TYPE MS2
25 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
26 AC$MASS_SPECTROMETRY: IONIZATION ESI
27 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
28 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
29 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
30 AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
31 AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
32 AC$CHROMATOGRAPHY: RETENTION_TIME 0.604 min
33 AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
34 AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
35 MS$FOCUSED_ION: BASE_PEAK 179.0572
36 MS$FOCUSED_ION: PRECURSOR_M/Z 179.0561
37 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
38 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
39 MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
40 PK$SPLASH: splash10-059i-9000000000-fd62712fc14434a3aa53
41 PK$NUM_PEAK: 5
42 PK$PEAK: m/z int. rel.int.
43 59.0138 278 715
44 71.014 264 679
45 72.9928 30 77
46 89.0251 388 999
47 101.0234 40 102
48 //