MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003477
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003477
RECORD_TITLE: CAFFEINE; EI-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: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4l-4900000000-3ff72dace6687d242f1f
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
41 1.45 15
42 9.48 95
52 0.51 5
54 1.21 12
55 50.9 509
56 3.24 32
57 0.34 3
58 0.28 3
61 1.37 14
67 19.07 191
68 3.25 33
69 1.38 14
70 2.67 27
71 0.19 2
72 0.76 8
80 0.32 3
81 3.47 35
82 27.09 271
83 2.72 27
84 0.18 2
87 1.6 16
94 2.26 23
95 0.49 5
96 0.64 6
97 1.76 18
98 0.22 2
107 0.3 3
108 2.83 28
109 71.27 713
110 10.47 105
111 1.1 11
113 0.13 1
121 0.14 1
122 0.51 5
123 0.56 6
124 0.71 7
125 0.76 8
126 0.17 2
135 0.5 5
136 5.3 53
137 10.69 107
138 2.37 24
139 0.34 3
149 0.5 5
150 0.4 4
151 0.15 2
153 0.21 2
154 1.71 17
155 0.1 1
156 0.15 2
164 0.4 4
165 5.28 53
166 1.15 12
192 2.72 27
193 11.44 114
194 99.99 999
195 16.7 167
196 1.53 15
//