MassBank Record: MSBNK-Univ_Connecticut-CO000479
ACCESSION: MSBNK-Univ_Connecticut-CO000479
RECORD_TITLE: Theobromine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Theobromine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.06473
CH$SMILES: [H]C([H])([H])N(C(=O)2)c(n1)c(C(=O)N([H])2)n(C([H])([H])[H])c([H])1
CH$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$LINK: PUBCHEM
CID:5429
CH$LINK: INCHIKEY
YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9026132
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9200000000-3e4c74d70eb361d592a2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
54.0306 402.508 40
56.0487 555.602 56
66.0227 677.926 68
67.0283 10000 999
68.0357 3772.575 377
69.0442 3266.722 326
70.0298 134.448 13
79.0286 699.666 70
80.0327 141.472 14
81.0411 1250 125
82.0503 343.395 34
83.0605 1710.702 171
85.0387 113.712 11
93.032 796.99 80
94.0406 952.341 95
95.0481 1370.401 137
96.0553 131.187 13
107.0354 654.013 65
108.0567 1267.559 127
109.0395 214.13 21
110.0723 453.261 45
120.0437 301.254 30
121.0514 325.084 32
122.0584 2777.592 277
123.0422 1397.993 140
135.0695 142.391 14
148.0387 304.933 30
//