ACCESSION: MSBNK-Keio_Univ-KO002003
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-0910000000-15a7a4353f513ac53e48
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  45.200 29703.0 1
  46.100 103960.5 1
  50.100 74257.5 1
  59.100 475248.0 3
  59.900 589109.5 4
  63.900 465347.0 3
  67.900 188119.0 1
  77.100 1673269.0 11
  78.200 5524758.0 37
  79.400 14851.5 1
  82.200 440594.5 3
  88.000 54455.5 1
  88.600 44554.5 1
  89.000 69307.0 1
  93.100 103960.5 1
  95.000 811882.0 5
  96.200 3400993.5 23
  97.700 163366.5 1
  99.600 19802.0 1
  104.700 94059.5 1
  105.200 143564.5 1
  106.900 54455.5 1
  107.400 39604.0 1
  113.300 34653.5 1
  114.400 475248.0 3
  115.200 1074258.5 7
  116.000 64356.5 1
  117.200 14851.5 1
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  121.900 14851.5 1
  122.500 24752.5 1
  125.600 79208.0 1
  132.000 59406.0 1
  141.700 19802.0 1
  143.100 950496.0 6
  144.100 150990250.0 999
  149.800 19802.0 1
  150.400 24752.5 1
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  160.200 455446.0 3
  171.300 1272278.5 8
  172.100 227723.0 2
  185.900 89109.0 1
  204.300 29311910.5 194
//