MassBank Record: MSBNK-Keio_Univ-KO002540
ACCESSION: MSBNK-Keio_Univ-KO002540
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C028
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: CHEBI
27732
CH$LINK: CHEMPDB CFF
CH$LINK: KEGG
C07481
CH$LINK: NIKKAJI
J2.330B
CH$LINK: PUBCHEM
SID:9684
CH$LINK: INCHIKEY
RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020232
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 195
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01x9-9800000000-9e04f1fb471150acc039
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
42.200 143564.5 216
56.000 94059.5 142
57.000 39604.0 60
66.800 39604.0 60
68.800 316832.0 477
74.000 128713.0 194
74.700 64356.5 97
77.200 44554.5 67
78.700 24752.5 37
81.200 138614.0 209
81.400 14851.5 22
83.300 643565.0 969
92.700 19802.0 30
95.400 44554.5 67
99.000 24752.5 37
104.800 39604.0 60
109.000 158416.0 239
110.200 663367.0 999
111.000 59406.0 89
123.100 292079.5 440
135.000 39604.0 60
138.000 509901.5 768
//
system version 2.2.6-SNAPSHOT