MassBank Record: MSBNK-Keio_Univ-KO001982
ACCESSION: MSBNK-Keio_Univ-KO001982
RECORD_TITLE: Urocanic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00kf-9000000000-37421b473ba575d307fd
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
40.000 29703.0 240
45.700 24752.5 200
66.300 44554.5 360
67.300 39604.0 320
90.800 14851.5 120
93.000 123762.5 999
96.300 19802.0 160
//