MassBank Record: KO009082

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Xanthurenic acid; LC-ESI-IT; MS2; m/z: 206; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: KO009082
RECORD_TITLE: Xanthurenic acid; LC-ESI-IT; MS2; m/z: 206; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: COMPTOX DTXSID90207728
CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N
CH$LINK: KEGG C02470
CH$LINK: NIKKAJI J8.600B
CH$LINK: PUBCHEM 5485

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.30

MS$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-0910000000-78b96ed0d7aa84c982e4
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  87.3 7.559999942779541 8.0
  95.0 1.059999942779541 1.0
  96.0 8.75 9.0
  99.2 0.6200000047683716 1.0
  104.1 1.8700000047683716 2.0
  110.1 7.559999942779541 8.0
  115.9 1.809999942779541 2.0
  118.1 3.309999942779541 3.0
  119.1 2.440000057220459 2.0
  121.1 11.130000114440918 11.0
  123.1 3.190000057220459 3.0
  132.0 24.229999542236328 25.0
  135.2 1.75 2.0
  136.0 15.0600004196167 15.0
  145.1 2.5 3.0
  146.0 4.559999942779541 5.0
  147.1 7.050000190734863 7.0
  149.0 12.930000305175781 13.0
  150.0 3.119999885559082 3.0
  161.9 7.559999942779541 8.0
  163.1 2.309999942779541 2.0
  163.9 10.6899995803833 11.0
  165.2 3.430000066757202 4.0
  173.2 9.5 10.0
  178.0 976.6500244140625 999.0
  179.0 1.3799999952316284 1.0
  186.9 2.559999942779541 3.0
  188.1 12.4399995803833 13.0
  189.0 10.0600004196167 10.0
  190.8 1.6299999952316284 2.0
  206.0 156.74000549316406 160.0
  211.0 3.0 3.0
  222.9 2.940000057220459 3.0
  224.9 6.380000114440918 7.0
//