ACCESSION: MSBNK-RIKEN-PR100373
RECORD_TITLE: Hinokitiol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Hinokitiol
CH$NAME: beta-Thujaplicin
CH$NAME: beta.-Thujaplicine
CH$NAME: 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one
CH$NAME: 4-Isopropyltropolon
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: CC(C)C(=C1)C=C(O)C(=O)C=C1
CH$IUPAC: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
CH$LINK: CAS 499-44-5
CH$LINK: CHEMSPIDER 3485
CH$LINK: KEGG C09904
CH$LINK: KNAPSACK C00003062
CH$LINK: PUBCHEM CID:3611
CH$LINK: INCHIKEY FUWUEFKEXZQKKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6043911

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 165.09153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9600000000-60f1209a7a4a3d467962
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0541 2.625 184
  79.0390 2.741 192
  90.5275 3.402 238
  91.0786 6.335 443
  98.9888 2.104 147
  99.5369 14.27 999
  100.5336 6.43 450
  111.0494 3.306 231
  119.0815 2.916 204
  147.0849 6.962 487
  165.0915 1.762 123
//