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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)

ACCESSION: KO002007
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:50 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$LINK: PUBCHEM SID:5485
CH$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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