4-Aminobenzoic acid; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS010702
RECORD_TITLE 4-Aminobenzoic acid; MS2; QqQ; positive; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound SIGMA, A9878.
COMMENTS PRIMe compound in-house ID 107
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
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$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Benzoic acid
CH$ COMPOUND_CLASS CLASS3 Amben
CH$ FORMULA C7H7NO2
CH$ EXACT_MASS 137.047
CH$ LINK CAS 150-13-0
CH$ LINK KEGG C00568 LinkIcon
CH$ LINK PUBCHEM CID 978 LinkIcon
CH$ SMILES C1=CC(=CC=C1C(=O)O)N
CH$ INCHI InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
CH$ IUPAC 4-aminobenzoic acid
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
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 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 138.11
PK$ NUM_PEAK 5
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
77
83223
172
93
27318
56
94
109660
227
137
97445
202
138
481564
999

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