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MassBank Record: PS057203

Glutaryl coenzyme A Litium salt, 4-carboxybutanoyl-CoA, glutaryl-CoA; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS057203
RECORD_TITLE: Glutaryl coenzyme A Litium salt, 4-carboxybutanoyl-CoA, glutaryl-CoA; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, G9510.
COMMENT: PRIMe compound in-house ID T0080
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Glutaryl coenzyme A Litium salt
CH$NAME: 4-carboxybutanoyl-CoA
CH$NAME: glutaryl-CoA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C26H42N7O19P3S
CH$EXACT_MASS: 881.645
CH$SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O
CH$IUPAC: InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)
CH$LINK: CAS 103192-48-9
CH$LINK: KEGG C00527
CH$LINK: PUBCHEM CID:439252
CH$LINK: INCHIKEY SYKWLIJQEHRDNH-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 882.64

PK$SPLASH: splash10-001i-0000000090-b44187d914b54ea1751c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  882.0 84151.0 999
  883.0 13753.0 163
  884.0 13452.0 160
//

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