MassBank Record: KO009082

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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$EXACT_MASS: 205.0375099999999974897946231067180633544921875
CH$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 7.56 8
  95.0 1.06 1
  96.0 8.75 9
  99.2 0.62 1
  104.1 1.87 2
  110.1 7.56 8
  115.9 1.81 2
  118.1 3.31 3
  119.1 2.44 2
  121.1 11.13 11
  123.1 3.19 3
  132.0 24.23 25
  135.2 1.75 2
  136.0 15.06 15
  145.1 2.50 3
  146.0 4.56 5
  147.1 7.05 7
  149.0 12.93 13
  150.0 3.12 3
  161.9 7.56 8
  163.1 2.31 2
  163.9 10.69 11
  165.2 3.43 4
  173.2 9.50 10
  178.0 976.65 999
  179.0 1.38 1
  186.9 2.56 3
  188.1 12.44 13
  189.0 10.06 10
  190.8 1.63 2
  206.0 156.74 160
  211.0 3.00 3
  222.9 2.94 3
  224.9 6.38 7
//