MassBank Record: 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) \n

ACCESSION: BML00646
RECORD_TITLE: Jasmonic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$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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