KO000086.txt

ACCESSION: KO000086
RECORD_TITLE: 4-Aminobenzoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A043
CH$NAME: p-Aminobenzoate
CH$NAME: 4-Aminobenzoic acid
CH$NAME: 4-Aminobenzoate
CH$NAME: ABEE
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 30753
CH$LINK: CHEMPDB PAB
CH$LINK: KEGG C00568
CH$LINK: NIKKAJI J5.852A
CH$LINK: PUBCHEM SID:3847
CH$LINK: INCHIKEY ALYNCZNDIQEVRV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024466
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-521edb7d484c452d0da3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  57.800 24752.5 10
  92.200 2386141.0 999
//