ACCESSION: MSBNK-RIKEN-PR020172
RECORD_TITLE: (+/-)-cis,trans-abscisic acid; LC-ESI-QQ; MS2; CE:10.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.12.03, modified 2011.05.06)
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$LINK: PUBCHEM SID:11076165 CID:5375199
CH$LINK: INCHIKEY JLIDBLDQVAYHNE-YKALOCIXSA-N
CH$LINK: COMPTOX DTXSID0036766

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 264
MS$FOCUSED_ION: PRECURSOR_M/Z 263
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0udi-0950000000-3b28910be32afb5f942c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  110.734 57770 24
  151.455 82590 34
  152.846 2420000 999
  153.423 62440 26
  160.833 52200 22
  162.767 35800 15
  201.070 178400 74
  201.586 27600 11
  203.829 358900 148
  218.440 45060 19
  219.057 698700 288
  219.601 37430 15
  263.021 238500 98
//