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MassBank Record: KO002005

Xanthurenic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO002005
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0900000000-fb1104898a85e262eb32
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  34.900 9901.0 1
  41.100 34653.5 1
  45.200 59406.0 1
  46.000 227723.0 3
  57.100 24752.5 1
  58.300 34653.5 1
  59.200 3584162.0 47
  60.300 2762379.0 36
  79.800 311881.5 4
  86.400 39604.0 1
  88.300 103960.5 1
  90.400 39604.0 1
  91.600 59406.0 1
  93.100 14851.5 1
  96.800 9901.0 1
  100.800 29703.0 1
  101.800 301980.5 4
  104.400 44554.5 1
  115.300 366337.0 5
  116.000 3341587.5 43
  117.000 54455.5 1
  125.800 29703.0 1
  131.200 128713.0 2
  131.900 400990.5 5
  141.900 49505.0 1
  143.200 247525.0 3
  144.100 76807007.5 999
  159.200 371287.5 5
  160.000 7925750.5 103
  171.300 128713.0 2
//

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