ACCESSION: MSBNK-Univ_Connecticut-CO000139
RECORD_TITLE: Diphenoxylate; 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$NAME: Diphenoxylate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0ap0-2920000000-ed4957b090e4b3a6f38d
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  56.0504 480.178 48
  57.0575 8672.606 866
  68.0494 145.434 15
  70.0651 212.962 21
  82.0659 921.604 92
  83.0742 451.225 45
  84.0829 114.432 11
  85.0873 112.962 11
  91.0549 1168.82 117
  96.0796 210.29 21
  100.0402 333.051 33
  103.0545 436.481 44
  104.058 209.443 21
  105.071 196.392 20
  106.0667 138.931 14
  110.0973 308.731 31
  112.0393 128.107 13
  114.0548 203.118 20
  115.0554 359.555 36
  116.0681 139.287 14
  117.0689 1417.372 142
  118.0749 333.541 33
  119.0753 147.572 15
  120.0808 517.149 52
  126.0552 2233.853 223
  127.0636 653.898 65
  128.0645 783.073 78
  129.0724 450.334 45
  130.0719 285.033 28
  131.0754 1221.381 122
  132.0814 566.147 57
  133.0809 117.105 12
  141.0764 209.042 21
  142.0832 386.013 39
  143.0856 1206.236 121
  144.08 1836.08 183
  145.0898 539.866 54
  146.0956 361.514 36
  155.095 391.938 39
  158.0971 3564.365 356
  159.06 223.029 22
  159.1035 1675.724 167
  160.1132 1681.514 168
  161.1188 379.644 38
  162.0688 784.41 78
  165.0705 5046.771 504
  167.0863 171.002 17
  172.1124 3426.281 342
  174.1295 531.849 53
  176.0721 191.759 19
  177.0876 132.339 13
  184.1132 108.641 11
  186.1167 1175.947 117
  187.1001 10000 999
  187.1464 519.822 52
  188.132 197.684 20
  190.0984 1731.403 173
  191.0734 295.501 30
  192.0813 4157.684 415
  193.1008 278.619 28
  194.0989 168.998 17
  204.1016 4498.886 449
  205.1081 1381.292 138
  218.1174 2265.033 226
  220.1108 965.256 96
  222.1281 193.719 19
  232.1321 1623.163 162
  233.1416 1186.192 119
  237.1407 104.454 10
  246.149 1677.506 168
  249.1387 2908.686 291
  260.1626 240.401 24
  275.1556 427.082 43
  351.1866 399.065 40
  377.2004 213.274 21
  379.2163 728.285 73
  407.2082 320.267 32
  425.2238 2678.842 268
  453.2543 2048.552 205
//