MassBank Record: BML81492



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

ACCESSION: BML81492
RECORD_TITLE: Jasmonic acid; LC-APCI-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 0.912

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-APCI-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 6.734 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-03di-0090000000-272c758a05ae31b3a9f7 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 211.1328765 441014 999 //