MassBank Record: MT000100



 Xanthine; LC-ESI-IT; MS2; m/z: 153.1; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000100
RECORD_TITLE: Xanthine; LC-ESI-IT; MS2; m/z: 153.1; [M+H]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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
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 //