ACCESSION: MSBNK-RIKEN_ReSpect-PS079402
RECORD_TITLE: Suberic acid, Octanedioic acid, Suberate, Cork Acid, 1,6-Hexanedicarboxylic Acid, Hexamethylenedicarboxylic acid, Hexane-1,6-dicarboxylic 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 Wako, 196-04312 .
COMMENT: PRIMe compound in-house ID S0224
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$NAME: Suberic acid
CH$NAME: Octanedioic acid
CH$NAME: Suberate
CH$NAME: Cork Acid
CH$NAME: 1,6-Hexanedicarboxylic Acid
CH$NAME: Hexamethylenedicarboxylic acid
CH$NAME: Hexane-1,6-dicarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Suberic acid
CH$FORMULA: C₈H₁₄O₄
CH$EXACT_MASS: 174.196
CH$SMILES: C(CCCC(=O)O)CCC(=O)O
CH$IUPAC: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
CH$LINK: CAS 505-48-6
CH$LINK: KEGG C08278
CH$LINK: PUBCHEM CID:10457
CH$LINK: INCHIKEY TYFQFVWCELRYAO-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 175.21

PK$SPLASH: splash10-001i-9000000000-600a0ad914d740b6a9f0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
83.0 125583.0 999
//