ACCESSION: MSBNK-RIKEN_ReSpect-PS033910
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 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 201.23

PK$SPLASH: splash10-0udi-0090000000-48a3ffd6201ae0c1aae5
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
200.0 116004.0 999
//