4-Aminohippurate; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS103201
RECORD_TITLE 4-Aminohippurate; MS2; QqQ; positive; CE 10 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, A1422.
COMMENTS PRIMe compound in-house ID N0090
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-Aminohippurate
CH$ NAME PAH
CH$ NAME p-Aminohippuric acid
CH$ NAME N-(4-Aminobenzoyl)glycine
CH$ NAME Nefrotest
CH$ NAME N-(p-Aminobenzoyl)aminoacetic Acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Glycine
CH$ FORMULA C9H10N2O3
CH$ EXACT_MASS 194.069
CH$ LINK CAS 61-78-9
CH$ LINK KEGG D06890 LinkIcon
CH$ LINK PUBCHEM CID 2148 LinkIcon
CH$ SMILES C1=CC(=CC=C1C(=O)NCC(=O)O)N
CH$ INCHI InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/f/h11-12H
CH$ IUPAC 2-[(4-aminobenzoyl)amino]acetic 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 10
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 195.21
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
119
112129
108
120
614671
596
194
114860
111
195
1029562
999

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