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MassBank Record: CO000138

Diphenoxylate; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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