MassBank Record: MSBNK-Keio_Univ-KO002541
ACCESSION: MSBNK-Keio_Univ-KO002541
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 195
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001l-9100000000-6d428a5571beb0e3fed4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
42.100 133663.5 627
57.000 49505.0 232
68.200 64356.5 302
68.900 69307.0 325
73.800 34653.5 163
78.700 29703.0 139
80.900 74257.5 348
83.200 212871.5 999
90.900 34653.5 163
91.800 29703.0 139
94.900 49505.0 232
108.100 44554.5 209
109.200 44554.5 209
110.100 49505.0 232
//
system version 2.2.6-SNAPSHOT