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MassBank Record: MSBNK-Washington_State_Univ-BML00646

Jasmonic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: MSBNK-Washington_State_Univ-BML00646
RECORD_TITLE: Jasmonic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.910

CH$NAME: Jasmonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H18O3
CH$EXACT_MASS: 210.125594
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$LINK: CAS 77026-92-7
CH$LINK: CHEMSPIDER 484866
CH$LINK: PUBCHEM CID:557758
CH$LINK: INCHIKEY ZNJFBWYDHIGLCU-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.707
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 133
MS$FOCUSED_ION: PRECURSOR_M/Z 211.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f89-0900000000-4a6290a7bf8f506d4b7b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0869 49 126
  109.0652 54 139
  113.0576 32 82
  123.0455 23 59
  133.0993 388 999
  135.0799 33 85
  137.0572 78 201
  147.1133 145 373
  149.0959 36 93
  151.1103 236 608
  155.0681 46 118
  156.4103 25 64
  165.1236 30 77
  193.1192 71 183
  211.1278 77 198
//

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