MassBank Record: MSBNK-Univ_Connecticut-CO000050
ACCESSION: MSBNK-Univ_Connecticut-CO000050
RECORD_TITLE: Aminophylline; LC-ESI-QTOF; MS2; CE:50 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 50 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-9100000000-52e441104cd15fca9363
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
52.022 101.943 10
53.0106 194.487 19
54.0211 2365.655 236
55.0273 376.76 38
56.0408 122.863 12
57.0457 214.753 21
65.0151 115.15 12
66.0222 337.101 34
67.0296 2895.102 289
68.0087 135.653 14
68.0349 1154.075 115
69.0448 10000 999
70.0481 343.248 34
72.0326 219.314 22
79.0309 209.994 21
81.0099 863.573 86
81.0422 473.131 47
82.0178 1716.835 172
83.0247 256.99 26
93.0419 122.725 12
94.0393 839.183 84
95.0245 368.828 37
96.0556 505.85 51
109.0281 3821.138 382
110.0317 175.947 18
121.0535 313.702 31
122.0394 127.226 13
124.0504 176.661 18
//
system version 2.2.6-SNAPSHOT