MassBank Record: MSBNK-Metabolon-MT000083
ACCESSION: MSBNK-Metabolon-MT000083
RECORD_TITLE: Uric acid; LC-ESI-IT; MS2; m/z: 169.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: Uric acid
CH$NAME: urate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H4N4O3
CH$EXACT_MASS: 168.02834
CH$SMILES: O=C(N1)NC(N2)=C(NC(=O)2)C(=O)1
CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
CH$LINK: CAS
69-93-2
CH$LINK: HMDB
HMDB00289
CH$LINK: KEGG
C00366
CH$LINK: INCHIKEY
LEHOTFFKMJEONL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3042508
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 169.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0f6x-0900000000-a6699ab18f69b21b3823
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
74.1 1.0 10
78.1 1.4 14
81.2 0.4 4
93.1 0.3 3
95.2 1.1 11
98.2 0.6 6
99.0 0.3 3
107.1 1.9 19
109.1 1.8 18
111.2 0.3 3
113.1 0.3 3
122.2 1.0 10
123.2 4.3 43
124.1 5.9 59
125.2 1.0 10
126.1 6.2 62
127.1 0.7 7
133.2 0.7 7
137.1 2.0 20
141.1 100.0 999
142.2 6.1 61
150.1 4.2 42
151.1 24.7 247
152.1 34.3 343
153.1 4.5 45
169.1 14.2 142
170.2 1.3 13
//