MassBank Record: BML00506

Home Search Record Index

Abscisic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00506
RECORD_TITLE: Abscisic acid; LC-ESI-QTOF; MS2; CE 20 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: 264.1361590000000205691321752965450286865234375
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$LINK: INCHIKEY JLIDBLDQVAYHNE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:287291

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 204
MS$FOCUSED_ION: PRECURSOR_M/Z 263.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uxr-0290000000-843a8e6992c3709653d5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  153.3347 48 11
  153.7177 52 12
  159.1167 232 54
  161.0964 210 49
  163.0744 903 210
  163.1093 87 20
  164.0827 163 38
  175.08 63 15
  177.1327 77 18
  183.1148 124 29
  185.1001 100 23
  186.1037 470 109
  188.0845 83 19
  189.0939 158 37
  189.1176 57 13
  201.127 1821 424
  201.1654 91 21
  201.1882 53 12
  203.1059 561 131
  204.1146 4293 999
  204.153 159 37
  204.1835 87 20
  219.1378 3645 848
  219.1857 84 20
  219.2043 90 21
  219.2749 54 13
  245.1201 73 17
  248.1077 81 19
//