Scopoletin; MS2; Q-Tof; [M+H]+

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT112480
RECORD_TITLE Scopoletin; MS2; Q-Tof; [M+H]+
DATE 2008.7.28
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 Scopoletin
CH$ NAME 6-Methoxyumbelliferone
CH$ NAME beta-Methylesculetin
CH$ NAME 7-Hydroxy-5-methoxycoumarin
CH$ NAME 6-Methoxy-7-hydroxycoumarin
CH$ NAME Chrysatropic acid
CH$ NAME Escopoletin
CH$ NAME Esculetin-6-methyl ether
CH$ NAME Gelseminic acid
CH$ NAME Methylesculetin
CH$ NAME 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
CH$ NAME Murrayetin
CH$ NAME Scopoletine
CH$ NAME Scopoletol
CH$ NAME 7-hydroxy-6-methoxychromen-2-one
CH$ COMPOUND_CLASS CLASS1 Phenylpropanoid
CH$ COMPOUND_CLASS CLASS2 Coumarin
CH$ COMPOUND_CLASS CLASS3 Scopoletin
CH$ FORMULA C10H8O4
CH$ EXACT_MASS 192.17
CH$ LINK CAS 92-61-5
CH$ SMILES COC1=C(C=C2C(=C1)C=CC(=O)O2)O
CH$ IUPAC InChI=1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
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 POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 193.05006
PK$ NUM_PEAK 12
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
66.0488
170.5
54
77.041
268.6
86
81.036
255.4
82
94.0443
497.4
160
105.0365
206
66
122.0396
831.8
267
133.0314
1907
613
137.0632
624
200
150.0352
568.9
183
165.0588
174.9
56
178.0298
1245
400
193.0501
3104
999

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