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MassBank Record: PR100823

Hinokitiol; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-

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

ACCESSION: PR100823
RECORD_TITLE: Hinokitiol; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 163.07593
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-fb7ac03eae1dde57ce15
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  119.0682 4.781 52
  145.9132 92.36 999
  162.9191 8.99 97
//

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