DL-3,4-Dihydroxymandelic acid ; MS2; Q-Tof; [M+H]+

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT110340
RECORD_TITLE DL-3,4-Dihydroxymandelic acid ; 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 DL-3,4-Dihydroxymandelic acid
CH$ NAME 3,4-Dihydroxymandelate
CH$ NAME 3,4-Dihydroxyphenylglycolic acid
CH$ NAME alpha,3,4-Trihydroxyphenylacetic Acid
CH$ NAME 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Carboxylic acid
CH$ COMPOUND_CLASS CLASS3 Mandelic acid
CH$ FORMULA C8H8O5
CH$ EXACT_MASS 184.15
CH$ LINK CAS 775-01-9
CH$ SMILES C1=CC(=C(C=C1C(C(=O)O)O)O)O
CH$ IUPAC InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H
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 185.04497
PK$ NUM_PEAK 7
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
98.9341
76.89
681
99.482
12.16
107
99.9418
112.7
999
126.8614
11.81
104
143.858
41.06
363
143.9169
31.63
280
184.8727
14.93
132

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