MassBank Record: KO002004



 Xanthurenic 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: KO002004
RECORD_TITLE: Xanthurenic 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 204 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0900000000-37c7cba5a7933c291829 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 45.900 217822.0 2 50.100 103960.5 1 59.100 1940596.0 18 60.100 2519804.5 23 60.700 49505.0 1 62.700 44554.5 1 64.000 217822.0 2 77.400 237624.0 2 78.200 1267328.0 12 80.000 717822.5 7 87.200 24752.5 1 88.300 133663.5 1 89.200 89109.0 1 92.900 108911.0 1 93.500 29703.0 1 95.300 29703.0 1 97.200 29703.0 1 99.000 19802.0 1 100.200 34653.5 1 103.900 24752.5 1 115.100 688119.5 6 116.100 297030.0 3 126.000 128713.0 1 132.100 64356.5 1 143.200 678218.5 6 144.200 108321890.5 999 146.100 39604.0 1 151.900 14851.5 1 158.300 59406.0 1 160.200 16732690.0 154 171.200 1212872.5 11 172.600 138614.0 1 204.200 2599012.5 24 //