ACCESSION: MSBNK-RIKEN_ReSpect-PS016206
RECORD_TITLE: Acetyl CoA, Acetyl coenzyme A (C2:0); 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, A2056.
COMMENT: PRIMe compound in-house ID 162
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$NAME: Acetyl CoA
CH$NAME: Acetyl coenzyme A (C2:0)
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C₂₃H₃₈N₇O₁₇P₃S
CH$EXACT_MASS: 809.582
CH$SMILES: 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$IUPAC: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)
CH$LINK: CAS 72-89-9
CH$LINK: KEGG C00024
CH$LINK: PUBCHEM CID:6302
CH$LINK: INCHIKEY ZSLZBFCDCINBPY-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 810.59

PK$SPLASH: splash10-0udi-0019000000-5da997c676cd39d196e4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  136.0 7296.0 102
  200.0 2752.0 38
  201.0 12962.0 181
  302.0 20829.0 290
  303.0 71647.0 999
  304.0 10849.0 151
  428.0 5149.0 72
  429.0 4032.0 56
  809.0 2754.0 38
//