MassBank Record: MSBNK-Keio_Univ-KO002003
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.
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50.100 74257.5 1
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63.900 465347.0 3
67.900 188119.0 1
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88.000 54455.5 1
88.600 44554.5 1
89.000 69307.0 1
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97.700 163366.5 1
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107.400 39604.0 1
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115.200 1074258.5 7
116.000 64356.5 1
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144.100 150990250.0 999
149.800 19802.0 1
150.400 24752.5 1
154.000 79208.0 1
156.700 29703.0 1
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171.300 1272278.5 8
172.100 227723.0 2
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204.300 29311910.5 194
//
system version 2.2.6-SNAPSHOT