MassBank Record: MSBNK-Keio_Univ-KO004123
ACCESSION: MSBNK-Keio_Univ-KO004123
RECORD_TITLE: Theobromine; 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-2900000000-8a0fd0cd87c35684d19f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
57.400 24752.5 7
59.200 44554.5 12
61.100 64356.5 17
63.000 193069.5 51
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89.000 267327.0 71
89.700 153465.5 41
90.800 14851.5 4
97.200 108911.0 29
99.000 178218.0 47
99.900 74257.5 20
102.100 99010.0 26
103.200 29703.0 8
104.900 39604.0 10
107.000 113861.5 30
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110.400 74257.5 20
115.100 34653.5 9
117.100 59406.0 16
121.000 59406.0 16
123.200 14851.5 4
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130.900 34653.5 9
131.800 74257.5 20
135.200 128713.0 34
136.000 19802.0 5
137.200 212871.5 56
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145.000 64356.5 17
146.400 39604.0 10
149.300 79208.0 21
163.000 564357.0 149
164.400 133663.5 35
181.200 3772281.0 999
//