MassBank Record: MSBNK-Univ_Connecticut-CO000049
ACCESSION: MSBNK-Univ_Connecticut-CO000049
RECORD_TITLE: Aminophylline; LC-ESI-QTOF; MS2; CE:40 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 40 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-9200000000-426452757fca6f6b9b76
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
54.0221 796.996 80
55.0297 203.314 20
66.022 138.426 14
67.0279 885.034 88
68.036 488.555 49
69.0445 10000 999
70.0456 236.199 24
72.0315 139.306 14
80.0136 138.84 14
81.0434 508.338 51
82.0164 574.832 57
83.0259 336.51 34
94.0409 578.457 58
95.0254 393.63 39
96.0569 1706.37 170
97.0463 171.724 17
109.028 3204.039 320
110.0299 103.625 10
121.0532 157.535 16
122.0372 111.911 11
124.052 746.763 75
//
system version 2.2.6-SNAPSHOT