MassBank Record: MSBNK-Keio_Univ-KO002538
ACCESSION: MSBNK-Keio_Univ-KO002538
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 195
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0900000000-fe8fd0aa7989e70bba69
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
68.400 29703.0 3
73.000 19802.0 2
74.200 603961.0 70
74.900 183168.5 21
81.000 168317.0 20
88.100 39604.0 5
89.000 34653.5 4
96.800 29703.0 3
98.900 148515.0 17
101.700 54455.5 6
104.600 29703.0 3
105.100 64356.5 7
106.300 19802.0 2
110.000 118812.0 14
110.900 14851.5 2
115.500 29703.0 3
121.400 84158.5 10
123.000 29703.0 3
135.200 44554.5 5
137.900 2153467.5 250
163.100 257426.0 30
177.700 34653.5 4
178.500 128713.0 15
195.200 8589117.5 999
//
system version 2.2.6-SNAPSHOT