MassBank Record: MSBNK-Keio_Univ-KO004124
ACCESSION: MSBNK-Keio_Univ-KO004124
RECORD_TITLE: Theobromine; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0910-5900000000-b590772083f824ea0fc6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
38.700 34653.5 59
43.200 64356.5 109
45.000 69307.0 118
55.100 99010.0 168
56.000 19802.0 34
57.900 49505.0 84
58.400 24752.5 42
62.700 14851.5 25
67.000 242574.5 411
69.000 311881.5 529
71.300 19802.0 34
71.800 113861.5 193
72.700 138614.0 235
73.900 84158.5 143
76.800 29703.0 50
79.400 19802.0 34
80.800 29703.0 50
82.900 103960.5 176
85.200 19802.0 34
89.100 39604.0 67
90.800 19802.0 34
94.000 69307.0 118
95.500 29703.0 50
96.200 158416.0 269
97.000 39604.0 67
99.000 118812.0 201
100.700 19802.0 34
104.700 29703.0 50
108.200 529703.5 898
110.300 381188.5 646
112.900 24752.5 42
116.500 39604.0 67
120.800 34653.5 59
122.200 257426.0 437
135.000 341584.5 579
137.100 326733.0 554
138.000 277228.0 470
145.600 29703.0 50
163.000 589109.5 999
181.300 534654.0 907
//