MassBank Record: KO002005



 Xanthurenic 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: KO002005
RECORD_TITLE: Xanthurenic 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 X004

CH$NAME: Xanthurenate CH$NAME: Xanthurenic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H7NO4 CH$EXACT_MASS: 205.03751 CH$SMILES: OC(=O)c(c1)nc(c(O)2)c(ccc2)c(O)1 CH$IUPAC: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) CH$LINK: CAS 59-00-7 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B CH$LINK: PUBCHEM SID:5485
AC$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$FOCUSED_ION: PRECURSOR_M/Z 204 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0900000000-fb1104898a85e262eb32 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 34.900 9901.0 1 41.100 34653.5 1 45.200 59406.0 1 46.000 227723.0 3 57.100 24752.5 1 58.300 34653.5 1 59.200 3584162.0 47 60.300 2762379.0 36 79.800 311881.5 4 86.400 39604.0 1 88.300 103960.5 1 90.400 39604.0 1 91.600 59406.0 1 93.100 14851.5 1 96.800 9901.0 1 100.800 29703.0 1 101.800 301980.5 4 104.400 44554.5 1 115.300 366337.0 5 116.000 3341587.5 43 117.000 54455.5 1 125.800 29703.0 1 131.200 128713.0 2 131.900 400990.5 5 141.900 49505.0 1 143.200 247525.0 3 144.100 76807007.5 999 159.200 371287.5 5 160.000 7925750.5 103 171.300 128713.0 2 //