MassBank Record: MSBNK-Osaka_Univ-OUF00133
ACCESSION: MSBNK-Osaka_Univ-OUF00133
RECORD_TITLE: Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
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: CHEBI
27732
CH$LINK: CHEMSPIDER
2424
CH$LINK: KEGG
C07481 D00528
CH$LINK: PUBCHEM
CID:2519
CH$LINK: INCHIKEY
RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020232
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1880.243
AC$CHROMATOGRAPHY: RETENTION_TIME 724.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-052f-0900000000-f1084acfddb240696073
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
85 1 1
88 1 1
92 6 6
93 20 20
94 93 93
95 30 30
96 16 16
97 39 39
98 2 2
106 4 4
107 12 12
108 70 70
109 997 997
110 129 129
111 24 24
112 2 2
120 6 6
121 6 6
122 23 23
123 11 11
124 15 15
125 2 2
126 1 1
132 2 2
133 1 1
134 2 2
135 10 10
136 77 77
137 96 96
138 36 36
139 4 4
140 2 2
148 2 2
149 11 11
150 19 19
151 6 6
152 10 10
153 1 1
163 4 4
164 8 8
165 75 75
166 18 18
167 1 1
176 1 1
179 3 3
192 1 1
193 185 185
194 999 999
195 106 106
196 10 10
//
system version 2.2.8-SNAPSHOT