MassBank Record: MSBNK-Keio_Univ-KO004126
ACCESSION: MSBNK-Keio_Univ-KO004126
RECORD_TITLE: Theobromine; 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 T027
CH$NAME: Theobromine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.06473
CH$SMILES: O=C(N1)N(C)c(n2)c(n(C)c2)C(=O)1
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
CH$LINK: CAS
83-67-0
CH$LINK: CHEBI
28946
CH$LINK: KEGG
C07480
CH$LINK: NIKKAJI
J3.874A
CH$LINK: PUBCHEM
SID:9683
CH$LINK: INCHIKEY
YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9026132
AC$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$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9100000000-3802e577174b5a4acced
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
42.200 39604.0 111
55.800 24752.5 69
66.300 29703.0 83
66.900 356436.0 999
67.800 59406.0 167
69.100 198020.0 555
72.700 24752.5 69
83.400 19802.0 56
84.900 19802.0 56
94.900 44554.5 125
122.200 59406.0 167
123.100 39604.0 111
//