MassBank Record: KO002003



 Xanthurenic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002003
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:10 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 204 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0910000000-15a7a4353f513ac53e48 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 45.200 29703.0 1 46.100 103960.5 1 50.100 74257.5 1 59.100 475248.0 3 59.900 589109.5 4 63.900 465347.0 3 67.900 188119.0 1 77.100 1673269.0 11 78.200 5524758.0 37 79.400 14851.5 1 82.200 440594.5 3 88.000 54455.5 1 88.600 44554.5 1 89.000 69307.0 1 93.100 103960.5 1 95.000 811882.0 5 96.200 3400993.5 23 97.700 163366.5 1 99.600 19802.0 1 104.700 94059.5 1 105.200 143564.5 1 106.900 54455.5 1 107.400 39604.0 1 113.300 34653.5 1 114.400 475248.0 3 115.200 1074258.5 7 116.000 64356.5 1 117.200 14851.5 1 118.100 29703.0 1 119.400 39604.0 1 121.900 14851.5 1 122.500 24752.5 1 125.600 79208.0 1 132.000 59406.0 1 141.700 19802.0 1 143.100 950496.0 6 144.100 150990250.0 999 149.800 19802.0 1 150.400 24752.5 1 154.000 79208.0 1 156.700 29703.0 1 157.900 49505.0 1 159.900 688119.5 5 160.200 455446.0 3 171.300 1272278.5 8 172.100 227723.0 2 185.900 89109.0 1 204.300 29311910.5 194 //