MassBank Record: BML81490



 Jasmonic acid; LC-ESI-QTOF; MS; POSITIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML81490
RECORD_TITLE: Jasmonic acid; LC-ESI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, 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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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
PK$SPLASH: splash10-03e9-0090000000-629d2c92f6b49a99be07 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 211.1328765 187769 999 233.114818 129345 688 //