MassBank Record: MSBNK-Keio_Univ-KO002005
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT