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MassBank Record: MSBNK-RIKEN_ReSpect-PS070101

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)

ACCESSION: MSBNK-RIKEN_ReSpect-PS070101
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 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, 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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 225.32

PK$SPLASH: splash10-004i-0090000000-350304f483a68fa462ff
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  151.0 7863.0 43
  225.0 183555.0 999
//

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