MassBank Record: PS057409

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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) \n
metabolomics-usi visualisation

ACCESSION: PS057409
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
MS$FOCUSED_ION: ION_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 209.25
PK$SPLASH: splash10-0a4i-9000000000-dc5dd73bc5c9b74ebc3c PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 58.0 18223.0 140 59.0 130114.0 999 //