ACCESSION: MSBNK-Washington_State_Univ-BML00498
RECORD_TITLE: Abscisic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
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 0.877

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-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 6.450
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 153
MS$FOCUSED_ION: PRECURSOR_M/Z 263.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0930000000-9dddf839c9ef9b263073
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  139.075 170 6
  151.0736 187 7
  152.0834 2302 81
  153.0914 28357 999
  153.1258 826 29
  153.1509 349 12
  153.1776 228 8
  153.2064 408 14
  159.1155 200 7
  161.0964 537 19
  163.0737 443 16
  186.103 190 7
  201.1269 1854 65
  203.1042 155 5
  204.115 2729 96
  219.1382 7829 276
  219.1799 244 9
  263.1277 1708 60
//