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
//