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MassBank Record: CO000048

Aminophylline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000048
RECORD_TITLE: Aminophylline; 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$NAME: Aminophylline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-01ba-9500000000-fadd3d94aac67bb5574b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0284 224.755 22
  68.0354 182.17 18
  69.0446 10000 999
  70.0465 214.858 21
  80.0133 109.18 11
  81.045 256.938 26
  83.025 908.994 91
  94.0408 368.533 37
  95.0244 337.49 34
  96.0561 8660.122 865
  97.0444 587.424 59
  108.0544 116.53 12
  109.0274 1832.316 183
  122.0371 167.525 17
  124.0511 9564.871 956
  125.0549 273.017 27
  140.0448 107.8 11
  142.0622 396.922 40
  181.0722 293.447 29
//

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