4-Aminobenzoic acid; MS2; Q-Tof; [M+H]+

2008.7.24 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT101070
RECORD_TITLE 4-Aminobenzoic acid; MS2; Q-Tof; [M+H]+
DATE 2008.7.24
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 4-Aminobenzoic acid
CH$ NAME PABA
CH$ NAME ABEE
CH$ NAME Vitamin Bx
CH$ NAME Vitamin H1
CH$ NAME gamma-Aminobenzoic acid
CH$ NAME 1-Amino-4-carboxybenzene
CH$ NAME 4-Aminobenzoate
CH$ NAME Paraminol
CH$ NAME 4-Carboxyaniline
CH$ NAME Amben
CH$ NAME 4-aminobenzoic acid
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Benzoic acid
CH$ COMPOUND_CLASS CLASS3 Amben
CH$ FORMULA C7H7NO2
CH$ EXACT_MASS 137.14
CH$ LINK CAS 150-13-0
CH$ SMILES C1=CC(=CC=C1C(=O)O)N
CH$ IUPAC InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
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 138.05548
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
77.0404
1073
405
94.067
1077
407
138.0555
2643
999

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