ACCESSION: MSBNK-Metabolon-MT000013
RECORD_TITLE: ParaXanthine; LC-ESI-IT; MS2; m/z: 181.2; [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$NAME: ParaXanthine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: O=C(N1)N(C)C(=O)c(n(C)2)c(nc2)1
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
CH$LINK: CAS 611-59-6
CH$LINK: HMDB HMDB01860
CH$LINK: KEGG C13747
CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2052281

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$FOCUSED_ION: PRECURSOR_M/Z 181.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-0900000000-0bd6ed3d764e5a9b374e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  105.2 0.2 2
  112.3 0.2 2
  121.2 0.2 2
  122.0 0.1 1
  123.1 0.6 6
  124.1 100.0 999
  125.1 6.4 64
  133.3 0.1 1
  134.2 0.2 2
  135.2 0.3 3
  138.2 0.1 1
  139.1 0.2 2
  142.1 2.7 27
  143.1 0.2 2
  148.1 0.4 4
  149.0 6.4 64
  149.9 0.3 3
  151.1 0.2 2
  152.1 0.3 3
  153.2 0.2 2
  162.1 0.2 2
  163.1 10.0 100
  164.2 0.7 7
  165.2 0.2 2
  166.1 0.2 2
  181.1 39.3 393
  182.2 4.4 44
//