ACCESSION: MSBNK-Univ_Connecticut-CO000049
RECORD_TITLE: Aminophylline; 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$NAME: Aminophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: [H]C([H])([H])N(C(=O)1)C(=O)c(n([H])2)c(nc([H])2)N(C([H])([H])[H])1
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
CH$LINK: PUBCHEM CID:2153
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021336

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$SPLASH: splash10-014i-9200000000-426452757fca6f6b9b76
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  54.0221 796.996 80
  55.0297 203.314 20
  66.022 138.426 14
  67.0279 885.034 88
  68.036 488.555 49
  69.0445 10000 999
  70.0456 236.199 24
  72.0315 139.306 14
  80.0136 138.84 14
  81.0434 508.338 51
  82.0164 574.832 57
  83.0259 336.51 34
  94.0409 578.457 58
  95.0254 393.63 39
  96.0569 1706.37 170
  97.0463 171.724 17
  109.028 3204.039 320
  110.0299 103.625 10
  121.0532 157.535 16
  122.0372 111.911 11
  124.052 746.763 75
//