MassBank Record: KO001980



 Urocanic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001980
RECORD_TITLE: Urocanic 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 137 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-ccac569cbc78a632da48 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 40.400 19802.0 9 45.400 44554.5 21 66.000 287129.0 134 80.800 14851.5 7 93.100 2148517.0 999 96.100 59406.0 28 107.300 89109.0 41 118.900 69307.0 32 136.800 49505.0 23 //