MassBank Record: PS057401

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(1R,2R)-3-Oxo-2-(2Z)-2-pentenylcyclopentanacetic Acid, (+-)-Jasmonic acid, JA, Jasmonate; LC-ESI-QQ; MS2

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

ACCESSION: PS057401
RECORD_TITLE: (1R,2R)-3-Oxo-2-(2Z)-2-pentenylcyclopentanacetic Acid, (+-)-Jasmonic acid, JA, Jasmonate; 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 TCI, J0004.
COMMENT: PRIMe compound in-house ID T0082
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$NAME: (1R,2R)-3-Oxo-2-(2Z)-2-pentenylcyclopentanacetic Acid
CH$NAME: (+-)-Jasmonic acid
CH$NAME: JA
CH$NAME: Jasmonate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Jasmonic acid
CH$FORMULA: C12H18O3
CH$EXACT_MASS: 210.273
CH$SMILES: CCC=CCC1C(CCC1=O)CC(=O)O
CH$IUPAC: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)
CH$LINK: CAS 6894-38-8
CH$LINK: KEGG C08491
CH$LINK: PUBCHEM CID:5281166
CH$LINK: INCHIKEY ZNJFBWYDHIGLCU-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 211.32

PK$SPLASH: splash10-03di-0090000000-0f4880794ac1c9b9145c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  193.0 6766.0 46
  211.0 147160.0 999
//