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MassBank Record: MT000055

Hypoxanthine; LC-ESI-IT; MS2; m/z: 137.1; [M+H]+

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

ACCESSION: MT000055
RECORD_TITLE: Hypoxanthine; LC-ESI-IT; MS2; m/z: 137.1; [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$NAME: Hypoxanthine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H4N4O
CH$EXACT_MASS: 136.03851
CH$SMILES: C1=NC2=C(N1)C(=O)N=CN2
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 68-94-0
CH$LINK: HMDB HMDB00157
CH$LINK: KEGG C00262
CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045983

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$FOCUSED_ION: PRECURSOR_M/Z 137.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-2900000000-dc5e86acd04180efda0a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.2 0.6 6
  59.3 0.1 1
  64.2 0.4 4
  67.2 0.3 3
  71.2 0.1 1
  73.4 0.1 1
  74.2 0.2 2
  77.2 0.2 2
  78.2 0.3 3
  79.2 0.2 2
  81.2 9.9 99
  83.1 0.1 1
  85.2 0.2 2
  89.3 1.0 10
  90.2 1.6 16
  91.1 1.3 13
  92.1 0.2 2
  93.1 3.3 33
  94.1 3.7 37
  95.2 9.2 92
  100.1 0.5 5
  101.2 0.3 3
  104.1 0.4 4
  105.2 0.2 2
  107.1 0.2 2
  108.2 1.3 13
  109.2 3.3 33
  110.2 3.0 30
  111.1 0.1 1
  118.0 1.2 12
  119.1 4.8 48
  120.2 0.3 3
  121.2 0.2 2
  136.2 1.2 12
  137.1 100.0 999
  138.1 8.4 84
//

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