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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)

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$LINK: PUBCHEM SID:4043
CH$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 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
//

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