ACCESSION: MSBNK-Keio_Univ-KO001978
RECORD_TITLE: Urocanic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000i-1900000000-c628b05706544cb1ebdc
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.900 54455.5 4
  78.300 19802.0 2
  93.200 1594061.0 123
  118.800 202970.5 16
  137.000 12950508.0 999
//