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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)

ACCESSION: KO002006
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:40 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 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
//

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