MassBank Record: MSBNK-Univ_Connecticut-CO000183
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
//