MassBank Record: MSBNK-IPB_Halle-PB003783
ACCESSION: MSBNK-IPB_Halle-PB003783
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.27, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3001
COMMENT: CONFIDENCE confident structure
CH$NAME: Caffeine
CH$NAME: 1,3,7-trimethylpurine-2,6-dione
CH$COMPOUND_CLASS: Natural Product; Xanthines; Alkaloids
CH$FORMULA: C8H10N4O2
CH$EXACT_MASS: 194.08038
CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
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$LINK: PUBCHEM
CID:2519
CH$LINK: COMPTOX
DTXSID0020232
AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9500000000-e06eca9e3e2ab56477d0
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
27.000 121.217 11
28.000 333.026 32
29.000 64.464 5
30.000 220.590 21
31.000 336.025 32
34.000 76.671 6
35.000 61.037 5
37.000 75.600 6
42.000 10000.000 999
43.000 360.654 35
44.000 42.190 3
45.000 1470.884 146
46.000 234.082 22
48.000 140.492 13
49.000 119.076 10
50.000 32.125 2
53.000 308.612 29
54.000 372.219 36
55.000 156.340 14
56.000 1262.930 125
57.000 416.979 40
58.000 67.890 5
62.000 138.779 12
63.000 114.792 10
64.000 105.369 9
67.000 180.327 17
68.000 323.603 31
69.000 3133.874 312
70.000 338.380 32
71.000 495.792 48
72.000 210.952 20
73.000 29.769 1
74.000 23.772 1
75.000 71.103 6
76.000 279.057 26
77.000 63.393 5
80.000 21.416 1
81.000 419.121 40
82.000 219.305 20
83.000 3646.157 363
84.000 264.065 25
85.000 19.917 0
92.000 174.759 16
95.000 950.035 94
96.000 61.037 5
97.000 331.956 32
98.000 90.592 8
99.000 107.297 9
102.000 52.042 4
103.000 68.747 5
105.000 35.766 2
107.000 15.848 0
108.000 102.585 9
109.000 830.746 82
110.000 3016.726 300
111.000 1163.558 115
114.000 57.825 4
120.000 36.408 2
122.000 75.600 6
123.000 2718.181 270
124.000 83.953 7
125.000 79.883 6
126.000 11.137 0
128.000 21.845 1
130.000 120.575 11
135.000 70.246 6
136.000 17.562 0
137.000 11.779 0
138.000 3868.888 385
139.000 426.402 41
142.000 55.897 4
147.000 69.604 5
148.000 246.075 23
151.000 73.673 6
153.000 48.187 3
154.000 140.492 13
155.000 77.956 6
156.000 122.502 11
157.000 50.757 4
161.000 29.126 1
163.000 137.065 12
165.000 304.757 29
172.000 56.754 4
173.000 61.251 5
181.000 138.136 12
185.000 74.529 6
186.000 29.769 1
189.000 180.113 17
193.000 386.782 37
194.000 394.920 38
195.000 702.247 69
197.000 121.431 11
//