ACCESSION: MSBNK-Keio_Univ-KO002004
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0006-0900000000-37c7cba5a7933c291829
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  45.900 217822.0 2
  50.100 103960.5 1
  59.100 1940596.0 18
  60.100 2519804.5 23
  60.700 49505.0 1
  62.700 44554.5 1
  64.000 217822.0 2
  77.400 237624.0 2
  78.200 1267328.0 12
  80.000 717822.5 7
  87.200 24752.5 1
  88.300 133663.5 1
  89.200 89109.0 1
  92.900 108911.0 1
  93.500 29703.0 1
  95.300 29703.0 1
  97.200 29703.0 1
  99.000 19802.0 1
  100.200 34653.5 1
  103.900 24752.5 1
  115.100 688119.5 6
  116.100 297030.0 3
  126.000 128713.0 1
  132.100 64356.5 1
  143.200 678218.5 6
  144.200 108321890.5 999
  146.100 39604.0 1
  151.900 14851.5 1
  158.300 59406.0 1
  160.200 16732690.0 154
  171.200 1212872.5 11
  172.600 138614.0 1
  204.200 2599012.5 24
//