ACCESSION: MSBNK-RIKEN_ReSpect-PS018606
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 60

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

PK$SPLASH: splash10-004i-0319000000-e79dab1a4306a80d206a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0 3303.0 54
  99.0 4366.0 71
  129.0 6992.0 114
  136.0 19008.0 310
  159.0 2817.0 46
  184.0 2390.0 39
  227.0 13658.0 223
  243.0 2440.0 40
  261.0 3279.0 54
  326.0 2586.0 42
  328.0 14453.0 236
  329.0 61164.0 999
  330.0 10156.0 166
  428.0 2387.0 39
//