MassBank Record: KO002006



 Xanthurenic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002006
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 204 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1900000000-aa8f1e95e14bd25bb8c4 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 41.100 148515.0 4 41.700 24752.5 1 45.400 44554.5 1 46.100 163366.5 4 57.900 44554.5 1 59.200 4029707.0 102 60.300 1826734.5 46 61.500 9901.0 1 65.400 44554.5 1 66.100 168317.0 4 67.900 19802.0 1 76.700 19802.0 1 78.300 19802.0 1 80.100 29703.0 1 88.100 59406.0 2 90.100 158416.0 4 91.100 336634.0 9 92.300 29703.0 1 102.200 1138615.0 29 103.900 148515.0 4 115.400 227723.0 6 116.000 3910895.0 99 117.000 84158.5 2 118.000 188119.0 5 126.400 59406.0 2 131.000 599010.5 15 132.100 608911.5 15 141.800 99010.0 3 143.100 168317.0 4 144.100 39430732.5 999 158.800 747525.5 19 159.900 920793.0 23 //