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
//