MassBank Record: MSBNK-Keio_Univ-KO002006
ACCESSION: MSBNK-Keio_Univ-KO002006
RECORD_TITLE: Xanthurenic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1900000000-aa8f1e95e14bd25bb8c4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
41.100 148515.0 4
41.700 24752.5 1
45.400 44554.5 1
46.100 163366.5 4
57.900 44554.5 1
59.200 4029707.0 102
60.300 1826734.5 46
61.500 9901.0 1
65.400 44554.5 1
66.100 168317.0 4
67.900 19802.0 1
76.700 19802.0 1
78.300 19802.0 1
80.100 29703.0 1
88.100 59406.0 2
90.100 158416.0 4
91.100 336634.0 9
92.300 29703.0 1
102.200 1138615.0 29
103.900 148515.0 4
115.400 227723.0 6
116.000 3910895.0 99
117.000 84158.5 2
118.000 188119.0 5
126.400 59406.0 2
131.000 599010.5 15
132.100 608911.5 15
141.800 99010.0 3
143.100 168317.0 4
144.100 39430732.5 999
158.800 747525.5 19
159.900 920793.0 23
//
system version 2.2.6-SNAPSHOT