MassBank Record: KO001979



 Urocanic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001979
RECORD_TITLE: Urocanic acid; LC-ESI-QQ; MS2; CE:20 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$LINK: PUBCHEM SID:4043
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 137 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9300000000-bc4c631410a5cbb3c2f5 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.300 44554.5 9 65.900 108911.0 21 72.700 19802.0 4 79.100 24752.5 5 93.200 5173272.5 999 97.100 34653.5 7 106.700 198020.0 38 118.900 158416.0 31 122.400 19802.0 4 137.100 1480199.5 286 //