ACCESSION: MSBNK-RIKEN_ReSpect-PS018604
RECORD_TITLE: Crotonoyl-CoA, 2-Butenoyl coenzyme A lithium salt , Crotonoyl coenzyme A lithium salt; 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, C6146.
COMMENT: PRIMe compound in-house ID 186
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$NAME: Crotonoyl-CoA
CH$NAME: 2-Butenoyl coenzyme A lithium salt
CH$NAME: Crotonoyl coenzyme A lithium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C₂₅H₄₀N₇O₁₇P₃S
CH$EXACT_MASS: 835.62
CH$SMILES: CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
CH$LINK: CAS 102680-35-3
CH$LINK: KEGG C00877
CH$LINK: PUBCHEM CID:5280381
CH$LINK: INCHIKEY KFWWCMJSYSSPSK-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 836.61

PK$SPLASH: splash10-004i-0019100030-b1aab62cfc9cb553de64
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  226.0 3022.0 39
  227.0 12207.0 158
  228.0 3507.0 45
  261.0 3136.0 41
  329.0 77006.0 999
  330.0 25061.0 325
  427.0 5208.0 68
  428.0 9437.0 122
  429.0 6359.0 82
  835.0 11503.0 149
  836.0 21082.0 273
  837.0 8567.0 111
  838.0 3059.0 40
//