ACCESSION: MSBNK-RIKEN-PR020171
RECORD_TITLE: (+/-)-cis,trans-abscisic acid; LC-ESI-QQ; MS2; CE:5.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$SPLASH: splash10-0ik9-0490000000-2e91a3066bd225868689
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  110.650 23990 10
  152.061 33470 14
  152.858 1369000 558
  200.933 40190 16
  204.025 49350 20
  218.931 254400 104
  262.459 69700 28
  263.020 2452000 999
  263.627 32350 13
//