ACCESSION: MSBNK-Univ_Connecticut-CO000140
RECORD_TITLE: Diphenoxylate; 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$NAME: Diphenoxylate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 453.25432
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aor-2900000000-becb90ead622a0131fdb
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  56.0502 1623.569 162
  57.0575 9313.131 930
  58.0662 139.933 14
  68.0498 429.764 43
  69.0552 121.347 12
  70.0663 322.492 32
  80.0515 352.054 35
  82.0661 1865.993 186
  83.0729 425.387 42
  84.0832 271.785 27
  91.0552 2890.236 289
  96.0445 207.273 21
  96.0837 165.118 16
  98.0624 133.401 13
  100.041 571.246 57
  103.0545 2268.013 227
  104.0575 804.714 80
  105.0717 385.185 38
  106.0652 341.279 34
  108.0493 155.825 16
  110.097 176.027 18
  112.0411 357.037 36
  114.0555 425.185 42
  115.0546 1404.714 140
  116.061 758.923 76
  117.0691 3451.852 345
  118.0727 583.704 58
  119.0745 135.421 14
  120.0809 669.562 67
  126.055 3307.744 330
  127.0617 324.781 32
  128.0636 952.862 95
  129.0702 835.69 83
  130.0695 1436.364 143
  131.0765 3113.805 311
  132.0803 1044.444 104
  133.0748 113.468 11
  141.0716 258.316 26
  142.0801 391.717 39
  143.084 1346.801 135
  144.0732 3994.613 399
  145.0818 784.512 78
  146.0956 797.98 80
  152.0636 436.364 44
  155.0906 120.202 12
  156.0824 141.886 14
  158.097 9346.801 934
  159.0576 330.774 33
  159.104 1519.865 152
  160.1116 2052.525 205
  161.0768 131.919 13
  161.1233 174.882 17
  162.0677 1362.963 136
  165.0703 10000 999
  167.0847 343.569 34
  168.0815 104.242 10
  171.0993 128.013 13
  172.1126 3441.751 344
  174.1304 471.448 47
  176.0711 221.481 22
  177.0706 188.754 19
  178.077 300.875 30
  184.1161 187.003 19
  186.0965 1379.798 138
  186.1346 378.114 38
  187.0997 4134.007 413
  190.0974 1265.993 126
  191.0743 1010.101 101
  192.0812 1351.515 135
  193.0987 272.054 27
  202.0796 126.869 13
  203.0926 165.455 17
  204.1011 3480.808 348
  205.1023 313.939 31
  218.117 1288.215 129
  219.1024 121.414 12
  220.1141 522.424 52
  232.1322 791.919 79
  246.1461 362.761 36
  249.1375 417.912 42
  351.1842 116.431 12
//