MassBank Record: MSBNK-Univ_Connecticut-CO000140
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
//