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MassBank Record: MSBNK-RIKEN_ReSpect-PT208800

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: MSBNK-RIKEN_ReSpect-PT208800
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: 2008.07.29
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 NEGATIVE
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 163.07593

PK$SPLASH: splash10-03di-0900000000-0a83b777d47c5cb70fe7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  119.0747 76.13 236
  145.9212 156.1 485
  162.927 321.7 999
  163.0759 31.66 98
//

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