ACCESSION: MSBNK-RIKEN_ReSpect-PS071110
RECORD_TITLE: Coenzyme A, 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 Wako/Oriental Kobo, 306-50481/45150000.
COMMENT: PRIMe compound in-house ID S0106
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$NAME: Coenzyme A
CH$NAME: CoA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C₂₁H₃₆N₇O₁₆P₃S
CH$EXACT_MASS: 767.545
CH$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)NCCS)O
CH$IUPAC: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)
CH$LINK: CAS 85-61-0
CH$LINK: KEGG C00010
CH$LINK: PUBCHEM CID:6816
CH$LINK: INCHIKEY RGJOEKWQDUBAIZ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 766.58

PK$SPLASH: splash10-014i-0000101900-4a0ea1a6924b26691bf9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  159.0 2739.0 49
  408.0 3647.0 65
  418.0 3666.0 66
  419.0 7228.0 129
  426.0 4729.0 85
  685.0 4840.0 86
  686.0 6451.0 115
  687.0 7469.0 133
  764.0 6140.0 110
  765.0 46874.0 838
  766.0 55905.0 999
  767.0 15516.0 277
//