MassBank Record: MSBNK-Keio_Univ-KO004122
ACCESSION: MSBNK-Keio_Univ-KO004122
RECORD_TITLE: Theobromine; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1900000000-599d34de0bc963388dc0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
61.200 59406.0 8
62.600 128713.0 18
68.700 89109.0 12
73.000 173267.5 24
76.800 49505.0 7
80.800 29703.0 4
82.800 34653.5 5
89.200 1108912.0 151
90.000 84158.5 11
91.000 143564.5 20
101.300 34653.5 5
101.800 49505.0 7
105.300 84158.5 11
107.000 99010.0 13
113.300 103960.5 14
114.900 19802.0 3
117.000 44554.5 6
119.000 39604.0 5
120.900 1143565.5 156
123.300 297030.0 40
124.900 19802.0 3
127.100 103960.5 14
131.200 138614.0 19
132.100 133663.5 18
134.800 29703.0 4
136.800 29703.0 4
138.700 14851.5 2
145.200 188119.0 26
146.400 59406.0 8
149.100 975248.5 133
163.100 1153466.5 157
164.200 2400992.5 326
167.200 74257.5 10
181.200 7346542.0 999
//