MassBank Record: MSBNK-RIKEN_ReSpect-PT108800
ACCESSION: MSBNK-RIKEN_ReSpect-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
//
system version 2.2.8-SNAPSHOT