MassBank Record: MSBNK-Univ_Connecticut-CO000480
ACCESSION: MSBNK-Univ_Connecticut-CO000480
RECORD_TITLE: Theobromine; LC-ESI-QTOF; MS2; CE:50 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 50 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-9000000000-b8b687b3b9ae3c76bc63
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0143 306.413 31
54.0268 463.731 46
55.0372 141.677 14
56.0483 678.787 68
65.0166 114.891 11
66.0201 1780.376 178
67.0282 10000 999
68.0362 4505.756 450
69.007 137.676 14
69.0451 2404.531 240
69.992 306.961 31
70.0283 105.847 11
79.0258 767.586 77
80.0272 217.248 22
81.0425 834.095 83
82.0541 254.888 25
83.024 101.316 10
83.0611 424.265 42
92.0228 219.075 22
93.0056 117.997 12
93.03 631.281 63
94.0419 1701.809 170
95.0461 665.083 66
107.0339 432.487 43
108.0567 266.399 27
120.0429 154.888 15
121.0477 153.974 15
122.0604 821.67 82
123.0438 480.724 48
148.0348 106.742 11
//