ACCESSION: MSBNK-Univ_Connecticut-CO000183
RECORD_TITLE: Etamiphylline; 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$NAME: Etamiphylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₁N₅O₂
CH$EXACT_MASS: 279.16952
CH$SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
CH$IUPAC: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
CH$LINK: PUBCHEM CID:28329
CH$LINK: INCHIKEY AWKLBIOQCIORSB-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 280.17746
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1690000000-7a2ad4234d4b79f48de4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0443 183.103 18
  72.0802 200 20
  86.0966 1202.039 120
  95.0607 532.848 53
  100.1123 682.01 68
  107.0601 144.953 14
  108.056 188.492 19
  110.0715 256.519 26
  120.056 102.549 10
  122.0712 1109.687 111
  123.0559 310.706 31
  134.0713 663.511 66
  136.0868 619.811 62
  148.0749 185.142 18
  150.0663 1003.205 100
  152.0456 157.611 16
  163.0979 1574.654 157
  192.0646 149.454 15
  207.0856 10000 999
//