MassBank Record: MSBNK-Univ_Connecticut-CO000138
ACCESSION: MSBNK-Univ_Connecticut-CO000138
RECORD_TITLE: Diphenoxylate; 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$NAME: Diphenoxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H32N2O2
CH$EXACT_MASS: 452.24638
CH$SMILES: [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O
CH$IUPAC: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
CH$LINK: PUBCHEM
CID:13505
CH$LINK: INCHIKEY
HYPPXZBJBPSRLK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8022951
AC$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 453.25432
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0220900000-38d21080081c6d144498
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0573 903.659 90
126.0549 110.305 11
143.0857 127.317 13
155.0935 122.5 12
158.0971 107.378 11
160.1119 118.902 12
165.0696 176.098 18
172.1118 240.732 24
187.0989 868.293 87
187.1352 692.073 69
190.0971 159.207 16
192.0808 779.878 78
204.1024 425.915 43
205.1093 222.073 22
218.1165 209.695 21
220.1127 137.744 14
232.1325 177.317 18
233.1403 1207.317 121
246.1486 357.805 36
249.1387 735.976 74
260.165 136.341 14
351.1845 137.805 14
379.218 1064.024 106
407.2127 355.732 36
425.2223 2196.341 219
453.2523 10000 999
//