ACCESSION: MSBNK-Univ_Connecticut-CO000181
RECORD_TITLE: Etamiphylline; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-001i-0090000000-24de5554a3230bae35da
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
207.0886 203.029 20
280.174 10000 999
//