MassBank Record: MT000083

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Uric acid; LC-ESI-IT; MS2; m/z: 169.1; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$NAME: Urate
CH$NAME: Uric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H4N4O3
CH$EXACT_MASS: 168.028339999999985820977599360048770904541015625
CH$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$LINK: COMPTOX DTXSID3042508
CH$LINK: HMDB HMDB00289
CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N
CH$LINK: KEGG C00366

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
//