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MassBank Record: PT108800

2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one, 4-Isopropyltropolon, 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one, Hinokitiol, beta-Thujaplicin, beta.-Thujaplicine; LC-ESI-QTOF; MS2

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

ACCESSION: PT108800
RECORD_TITLE: 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one, 4-Isopropyltropolon, 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one, Hinokitiol, beta-Thujaplicin, beta.-Thujaplicine; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CH$NAME: 4-Isopropyltropolon
CH$NAME: 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one
CH$NAME: Hinokitiol
CH$NAME: beta-Thujaplicin
CH$NAME: beta.-Thujaplicine
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Monoterpenoid CLASS3 Hinokitiol
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.204
CH$SMILES: CC(C)C1=CC(=O)C(=CC=C1)O
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: INCHIKEY FUWUEFKEXZQKKA-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0002-9600000000-60f1209a7a4a3d467962
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0541 2.625 184
  79.039 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
//

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