MassBank Record: JP003788



 CAFFEINE; CI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP003788
RECORD_TITLE: CAFFEINE; CI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: , MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: CAFFEINE CH$COMPOUND_CLASS: N/A 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$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-60 AC$INSTRUMENT_TYPE: CI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-0002-0900000000-fd859aeb416e320d6379 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 66 0.31 3 67 2.17 22 68 0.27 3 70 0.31 3 81 0.29 3 82 1.31 13 83 0.37 4 94 0.1 1 109 1.51 15 110 1.62 16 111 0.15 2 136 0.3 3 137 0.46 5 138 0.25 3 150 0.31 3 154 0.23 2 165 0.35 4 166 0.14 1 176 0.12 1 178 0.79 8 193 3.99 40 194 28.79 288 195 99.99 999 196 25.55 256 197 5.9 59 198 0.52 5 //