ACCESSION: MSBNK-RIKEN_ReSpect-PT207013
RECORD_TITLE: methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate, 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-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CH$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: INCHIKEY GEWDNTWNSAZUDX-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 223.13344

PK$SPLASH: splash10-002b-6910000000-b3add72153d54084414b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  75.0096 227.3 974
  133.0103 13.32 57
  134.9907 21.94 94
  149.0448 233.2 999
  151.026 18.85 81
  162.9327 23.28 100
  207.0458 25.2 108
  223.0833 15.37 66
//