ACCESSION: MSBNK-RIKEN_ReSpect-PS015906
RECORD_TITLE: dephospho CoA, 3'-Dephosphocoenzyme A; 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, D3385.
COMMENT: PRIMe compound in-house ID 159
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$NAME: dephospho CoA
CH$NAME: 3'-Dephosphocoenzyme A
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C₂₁H₃₅N₇O₁₃P₂S
CH$EXACT_MASS: 687.564
CH$SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O
CH$IUPAC: InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)
CH$LINK: CAS 3633-59-8
CH$LINK: KEGG C00882
CH$LINK: PUBCHEM CID:439335
CH$LINK: INCHIKEY KDTSHFARGAKYJN-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 688.55

PK$SPLASH: splash10-03di-1590000000-067e29df953e5820df7e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  88.0 5148.0 93
  97.0 2905.0 53
  99.0 1982.0 36
  114.0 1909.0 35
  131.0 2885.0 52
  132.0 2261.0 41
  135.0 4624.0 84
  136.0 28791.0 521
  159.0 4518.0 82
  184.0 2952.0 53
  260.0 10956.0 198
  261.0 55186.0 999
  262.0 15379.0 278
  347.0 3261.0 59
//