ACCESSION: MSBNK-RIKEN-PR100063
RECORD_TITLE: 4-Aminobenzoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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: Carboxylic acids
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.04768
CH$SMILES: Nc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
CH$LINK: CAS 150-13-0
CH$LINK: CHEMSPIDER 953
CH$LINK: KAPPAVIEW KPC00865
CH$LINK: KEGG C00568
CH$LINK: KNAPSACK C00001401
CH$LINK: PUBCHEM CID:978
CH$LINK: INCHIKEY ALYNCZNDIQEVRV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024466

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 138.05548
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-7900000000-225973eab49386396fa9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  77.0404 1073 406
  94.0670 1077 407
  138.0555 2643 999
//