ACCESSION: MSBNK-Keio_Univ-KO001981
RECORD_TITLE: Urocanic acid; LC-ESI-QQ; MS2; CE:40 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 U011

CH$NAME: Urocanate
CH$NAME: Urocanic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆N₂O₂
CH$EXACT_MASS: 138.04293
CH$SMILES: C1=C(NC=N1)C=CC(=O)O
CH$IUPAC: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
CH$LINK: CAS 104-98-3
CH$LINK: CHEBI 30817
CH$LINK: CHEMPDB URO
CH$LINK: KEGG C00785
CH$LINK: NIKKAJI J5.039C
CH$LINK: PUBCHEM SID:4043
CH$LINK: INCHIKEY LOIYMIARKYCTBW-OWOJBTEDSA-N
CH$LINK: COMPTOX DTXSID5041148

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9000000000-a22c861e4f2551a3f582
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  39.000 24752.5 104
  46.000 113861.5 479
  64.900 59406.0 250
  66.300 54455.5 229
  79.200 14851.5 62
  90.900 34653.5 146
  93.200 237624.0 999
//