MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003788
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003788
RECORD_TITLE: CAFFEINE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 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$LINK: INCHIKEY
RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020232
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
//