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MassBank Record: MSBNK-RIKEN_ReSpect-PS033902

Decanedioic acid, Sebacic acid, 1,10-Decanedioic acid, 1,8-Octanedicarboxylic acid; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS033902
RECORD_TITLE: Decanedioic acid, Sebacic acid, 1,10-Decanedioic acid, 1,8-Octanedicarboxylic acid; 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(Aldrich), S1752(84809).
COMMENT: PRIMe compound in-house ID 339
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$NAME: Decanedioic acid
CH$NAME: Sebacic acid
CH$NAME: 1,10-Decanedioic acid
CH$NAME: 1,8-Octanedicarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Sebacic acid
CH$FORMULA: C10H18O4
CH$EXACT_MASS: 202.25
CH$SMILES: C(CCCCC(=O)O)CCCC(=O)O
CH$IUPAC: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
CH$LINK: CAS 111-20-6
CH$LINK: KEGG C08277
CH$LINK: PUBCHEM CID:5192
CH$LINK: INCHIKEY CXMXRPHRNRROMY-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 203.29

PK$SPLASH: splash10-000i-2900000000-9bdcb3d899a0c3afec23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.0 1971.0 47
  57.0 2800.0 67
  69.0 3638.0 87
  81.0 6553.0 157
  96.0 2134.0 51
  97.0 3267.0 78
  115.0 1869.0 45
  121.0 14321.0 344
  131.0 1831.0 44
  138.0 4024.0 97
  139.0 41588.0 999
  185.0 19699.0 473
//

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