MassBank Record: PS070102



 Jasmonic acid methyl ester, 3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid Methyl Ester, Zeppin, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, JA-Me, Methyl Jasmonate; LC-ESI-QQ; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PS070102
RECORD_TITLE: Jasmonic acid methyl ester, 3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid Methyl Ester, Zeppin, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, JA-Me, Methyl Jasmonate; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Yand Hirai MY. Plant Science Center, RIKEN, Matsuda Fand Hirai MY. Plant Science Center, RIKEN, 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, 135-14411.
COMMENT: PRIMe compound in-house ID S0094
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$NAME: Jasmonic acid methyl ester CH$NAME: 3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid Methyl Ester CH$NAME: Zeppin CH$NAME: Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate CH$NAME: JA-Me CH$NAME: Methyl Jasmonate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Jasmonic acid CH$FORMULA: C13H20O3 CH$EXACT_MASS: 224.3 CH$SMILES: CCC=CCC1C(CCC1=O)CC(=O)OC CH$IUPAC: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3 CH$LINK: CAS 1211-29-6 CH$LINK: KEGG C11512 CH$LINK: PUBCHEM CID:5281929 CH$LINK: INCHIKEY GEWDNTWNSAZUDX-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 225.32
PK$SPLASH: splash10-0a4i-0090000000-efe409319322612db210 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 193.0 9229.0 49 206.0 23150.0 122 207.0 189200.0 999 209.0 10573.0 56 //

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