Hinokitiol; MS2; Q-Tof; [M-H]-

2008.7.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT208800
RECORD_TITLE Hinokitiol; MS2; Q-Tof; [M-H]-
DATE 2008.7.29
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
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$ NAME 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CH$ COMPOUND_CLASS CLASS1 Terpenoid
CH$ COMPOUND_CLASS CLASS2 Monoterpenoid
CH$ COMPOUND_CLASS CLASS3 Hinokitiol
CH$ FORMULA C10H12O2
CH$ EXACT_MASS 164.2
CH$ LINK CAS 499-44-5
CH$ SMILES CC(C)C1=CC(=O)C(=CC=C1)O
CH$ IUPAC InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h11H
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 163.07593
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
119.0747
76.13
236
145.9212
156.1
484
162.927
321.7
999
163.0759
31.66
98

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