ACCESSION: MSBNK-RIKEN_ReSpect-PS064707
RECORD_TITLE: Pimelate, Heptanedioic acid, Dicarboxylic Acid C7, 1,5-Pentanedicarboxylic acid, Pimelic acid, Dimelic acid, Pileric acid, 6-Carboxyhexanoate, Heptane Diacid; 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, 161-02701.
COMMENT: PRIMe compound in-house ID S0034
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$NAME: Pimelate
CH$NAME: Heptanedioic acid
CH$NAME: Dicarboxylic Acid C7
CH$NAME: 1,5-Pentanedicarboxylic acid
CH$NAME: Pimelic acid
CH$NAME: Dimelic acid
CH$NAME: Pileric acid
CH$NAME: 6-Carboxyhexanoate
CH$NAME: Heptane Diacid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid
CH$FORMULA: C₇H₁₂O₄
CH$EXACT_MASS: 160.169
CH$SMILES: C(CCC(=O)O)CCC(=O)O
CH$IUPAC: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
CH$LINK: CAS 111-16-0
CH$LINK: KEGG C02656
CH$LINK: PUBCHEM CID:385
CH$LINK: INCHIKEY WLJVNTCWHIRURA-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 159.13

PK$SPLASH: splash10-0a4i-0900000000-bb3f581365e0682048d6
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
158.0 14748.0 48
159.0 309585.0 999
//