ACCESSION: MSBNK-Univ_Connecticut-CO000050
RECORD_TITLE: Aminophylline; 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$NAME: Aminophylline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 181.07267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9100000000-52e441104cd15fca9363
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  52.022 101.943 10
  53.0106 194.487 19
  54.0211 2365.655 236
  55.0273 376.76 38
  56.0408 122.863 12
  57.0457 214.753 21
  65.0151 115.15 12
  66.0222 337.101 34
  67.0296 2895.102 289
  68.0087 135.653 14
  68.0349 1154.075 115
  69.0448 10000 999
  70.0481 343.248 34
  72.0326 219.314 22
  79.0309 209.994 21
  81.0099 863.573 86
  81.0422 473.131 47
  82.0178 1716.835 172
  83.0247 256.99 26
  93.0419 122.725 12
  94.0393 839.183 84
  95.0245 368.828 37
  96.0556 505.85 51
  109.0281 3821.138 382
  110.0317 175.947 18
  121.0535 313.702 31
  122.0394 127.226 13
  124.0504 176.661 18
//