MassBank Record: MT000087



 Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000087
RECORD_TITLE: Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [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$NAME: Caffeine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.08038 CH$SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: HMDB HMDB01847 CH$LINK: KEGG C07481 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-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$FOCUSED_ION: PRECURSOR_M/Z 195.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-000i-0900000000-c32a8e70a7c0e7c6b19b PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 69.2 0.2 2 110.1 1.8 18 111.2 0.2 2 122.2 0.2 2 138.1 100.0 999 139.1 7.4 74 151.2 0.7 7 152.2 0.2 2 156.3 0.2 2 162.0 0.1 1 163.1 0.9 9 168.1 0.1 1 177.2 0.4 4 181.1 0.2 2 195.1 11.2 112 196.2 1.1 11 //