MassBank Record: PR020171



 (+/-)-cis,trans-abscisic acid; LC-ESI-QQ; MS2; CE:5.0 eV; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: PR020171
RECORD_TITLE: (+/-)-cis,trans-abscisic acid; LC-ESI-QQ; MS2; CE:5.0 eV; [M-H]-
DATE: 2011.05.06 (Created 2007.12.03)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: (+/-)-cis,trans-abscisic acid CH$NAME: ABSCISIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H20O4 CH$EXACT_MASS: 264.13616 CH$SMILES: OC(=O)C=C(C)C=CC(O)(C(C)=1)C(C)(C)CC(=O)C1 CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 CH$LINK: CAS 21293-29-8 14375-45-2 CH$LINK: PUBCHEM SID:11076165 CID:5375199
AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 eV AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.97 min AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.05% HCOOH) / HCOOH(0.05% CH3CN)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 264 MS$FOCUSED_ION: ION_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 263 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.0
PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.650 2.399e4 10 152.061 3.347e4 14 152.858 1.369e6 558 200.933 4.019e4 16 204.025 4.935e4 20 218.931 2.544e5 104 262.459 6.970e4 28 263.020 2.452e6 999 263.627 3.235e4 13 //