MassBank Record: MSBNK-Univ_Connecticut-CO000478
ACCESSION: MSBNK-Univ_Connecticut-CO000478
RECORD_TITLE: Theobromine; LC-ESI-QTOF; MS2; CE:30 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 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01b9-8900000000-d9e4a4411ab0ed3620a0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
54.0298 158.374 16
56.049 449.757 45
57.0449 101.638 10
67.0282 10000 999
68.0364 930.825 93
69.0439 4263.956 426
70.0294 160.498 16
79.0293 560.68 56
81.0432 1030.947 103
82.0513 185.316 19
83.0604 3163.835 316
85.0407 266.323 27
93.0401 367.354 37
94.0398 1014.563 101
95.021 191.566 19
95.0482 1158.981 116
96.0563 924.757 92
97.039 108.799 11
107.0326 328.034 33
108.0554 5567.354 556
109.039 445.995 45
110.0713 3159.587 316
111.0547 161.893 16
113.0344 604.672 60
120.0487 321.784 32
121.0555 137.561 14
122.0589 7002.427 700
123.0424 1854.369 185
135.066 1449.636 145
137.0823 887.136 89
138.0668 1882.282 188
141.0509 121.723 12
148.039 766.99 77
163.0611 1972.694 197
181.0719 1010.922 101
//