MassBank Record: KO002007



 Xanthurenic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002007
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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$LINK: PUBCHEM SID:5485 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728
AC$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$FOCUSED_ION: PRECURSOR_M/Z 204 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-3900000000-9589878890bae11849a2 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 40.000 113861.5 11 41.300 252475.5 23 45.800 69307.0 6 56.900 59406.0 5 59.100 2346537.0 217 60.100 1089110.0 101 66.100 806931.5 75 68.200 39604.0 4 78.000 64356.5 6 78.700 9901.0 1 89.200 29703.0 3 90.100 396040.0 37 91.000 425743.0 39 91.800 44554.5 4 102.200 1089110.0 101 103.900 54455.5 5 104.700 34653.5 3 113.900 89109.0 8 114.900 183168.5 17 116.200 1925744.5 178 117.200 99010.0 9 118.100 138614.0 13 130.800 801981.0 74 131.900 74257.5 7 141.900 44554.5 4 142.500 74257.5 7 144.200 10806941.5 999 159.000 321782.5 30 //

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