MassBank Record: MSBNK-IPB_Halle-PB003782
ACCESSION: MSBNK-IPB_Halle-PB003782
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-5900000000-6f909aa0d652aca47648
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
27.000 64.627 5
28.000 57.577 4
30.000 121.469 11
32.000 45.386 3
36.000 40.686 3
37.000 140.270 13
40.000 39.951 2
41.000 16.304 0
42.000 3731.328 372
43.000 30.110 2
44.000 29.229 1
45.000 429.623 41
46.000 70.796 6
48.000 60.808 5
52.000 43.036 3
53.000 37.454 2
54.000 238.826 22
55.000 36.573 2
56.000 235.301 22
57.000 143.942 13
58.000 45.533 3
59.000 27.173 1
62.000 18.360 0
66.000 54.639 4
67.000 135.129 12
68.000 83.721 7
69.000 2044.857 203
70.000 347.517 33
72.000 231.188 22
73.000 442.107 43
74.000 19.388 0
81.000 174.199 16
82.000 29.963 1
83.000 2963.735 295
84.000 234.420 22
88.000 17.919 0
89.000 133.954 12
92.000 38.189 2
93.000 170.968 16
95.000 96.940 8
97.000 277.602 26
98.000 143.942 13
104.000 29.670 1
108.000 124.994 11
109.000 977.483 96
110.000 3634.681 362
111.000 209.891 19
112.000 102.228 9
113.000 237.064 22
114.000 31.873 2
115.000 28.348 1
118.000 40.539 3
119.000 90.037 8
120.000 103.550 9
121.000 107.810 9
122.000 357.064 34
123.000 882.012 87
124.000 206.219 19
126.000 85.631 7
127.000 17.626 0
128.000 29.082 1
131.000 120.882 11
132.000 23.794 1
135.000 268.055 25
136.000 169.352 15
137.000 37.601 2
138.000 10000.000 999
140.000 46.267 3
142.000 151.727 14
150.000 22.032 1
154.000 45.826 3
155.000 167.443 15
158.000 47.736 3
160.000 34.370 2
163.000 384.384 37
166.000 27.173 1
168.000 160.539 15
169.000 46.120 3
174.000 52.583 4
177.000 30.551 2
180.000 113.685 10
181.000 133.367 12
186.000 59.780 4
190.000 30.845 2
194.000 33.048 2
195.000 1054.448 104
196.000 121.469 11
197.000 103.697 9
199.000 39.951 2
//