ACCESSION: MSBNK-Metabolon-MT000100
RECORD_TITLE: Xanthine; LC-ESI-IT; MS2; m/z: 153.1; [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$NAME: Xanthine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.03343
CH$SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS 69-89-6
CH$LINK: HMDB HMDB00292
CH$LINK: KEGG C00385
CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4035120

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$FOCUSED_ION: PRECURSOR_M/Z 153.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0900000000-4568a814903ff411923a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.3 0.3 3
  71.1 0.2 2
  81.2 0.4 4
  83.2 0.2 2
  86.2 1.6 16
  87.2 0.2 2
  89.2 0.1 1
  93.2 0.8 8
  95.2 1.8 18
  97.1 0.7 7
  100.2 0.4 4
  101.2 0.3 3
  102.2 0.2 2
  106.3 0.3 3
  107.1 6.2 62
  108.1 0.6 6
  109.2 3.8 38
  110.1 8.6 86
  111.1 1.9 19
  117.1 0.1 1
  120.0 0.2 2
  121.1 23.9 239
  122.1 0.7 7
  123.1 0.6 6
  124.2 0.9 9
  125.2 1.5 15
  126.2 0.2 2
  133.0 0.2 2
  133.4 0.2 2
  134.2 1.5 15
  135.1 46.9 469
  136.1 100.0 999
  137.1 6.8 68
  139.0 0.3 3
  152.3 0.3 3
  153.0 3.4 34
  154.1 5.3 53
  155.1 0.4 4
//