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 0.910CH$NAME: Jasmonic acid
CH$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-NAC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$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
//