MassBank Record: MSBNK-Washington_State_Univ-BML80672
ACCESSION: MSBNK-Washington_State_Univ-BML80672
RECORD_TITLE: Abscisic acid; LC-APCI-QTOF; MS; POSITIVE
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 0.880
CH$NAME: Abscisic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H20O4
CH$EXACT_MASS: 264.136159
CH$SMILES: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)
CH$LINK: CAS
21293-29-8
CH$LINK: CHEMSPIDER
253314
CH$LINK: PUBCHEM
CID:287291
CH$LINK: INCHIKEY
JLIDBLDQVAYHNE-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 6.488
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-014i-0090000000-dbd413e6ec2d96ec9b91
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
265.1434765 174372 999
//