MassBank Record: MSBNK-Waters-WA000949
ACCESSION: MSBNK-Waters-WA000949
RECORD_TITLE: Caffeine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
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$LINK: CAS
58-08-2
CH$LINK: INCHIKEY
RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020232
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.100 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01w0-0900000000-085c020890f052474960
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
101 8 8
103 16 16
107 31 31
108 165 165
109 215 215
110 999 999
111 98 98
113 8 8
118 12 12
121 27 27
122 16 16
123 932 932
124 51 51
126 16 16
129 8 8
131 12 12
133 8 8
134 16 16
135 106 106
136 27 27
138 956 956
139 59 59
141 16 16
149 8 8
150 12 12
151 59 59
153 8 8
154 16 16
156 8 8
161 12 12
164 16 16
168 8 8
169 8 8
179 39 39
180 27 27
181 8 8
186 8 8
195 35 35
234 12 12
423 31 31
430 8 8
628 8 8
//