ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002774
RECORD_TITLE: DIPHENOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: DIPHENOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₃₂N₂O₂
CH$EXACT_MASS: 452.24638
CH$SMILES: C(C(c(c4)cccc4)(c(c3)cccc3)CCN(C1)CCC(C(OCC)=O)(c(c2)cccc2)C1)#N
CH$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$LINK: INCHIKEY HYPPXZBJBPSRLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022951

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0002-6591000000-e04da61bbde263b104e3
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
  26 0.9 9
  27 2.1 21
  28 5.7 57
  29 0.23 2
  30 1.2 12
  31 1.2 12
  32 1.1 11
  35 0.18 2
  36 3 30
  37 0.8 8
  38 1.3 13
  39 0.11 1
  41 2.8 28
  42 18.2 182
  43 2.1 21
  44 0.22 2
  45 0.4 4
  47 5.9 59
  48 3 30
  49 0.21 2
  50 1.2 12
  51 1.4 14
  52 0.8 8
  53 0.12 1
  54 1.9 19
  55 2.3 23
  56 4.7 47
  57 0.21 2
  58 0.4 4
  59 2.3 23
  60 0.3 3
  62 0.01 0
  63 0.8 8
  64 0.2 2
  65 0.9 9
  66 0.01 0
  67 1.1 11
  68 1.3 13
  69 1.9 19
  70 0.15 2
  71 1 10
  74 0.1 1
  75 0.3 3
  76 0.05 1
  77 2.4 24
  78 1.1 11
  79 0.9 9
  80 0.01 0
  81 0.3 3
  82 2.8 28
  83 3.2 32
  84 0.14 1
  85 0.2 2
  86 0.1 1
  87 2.5 25
  89 0.04 0
  90 0.3 3
  91 9.1 91
  92 1.3 13
  93 0.01 0
  94 0.4 4
  95 0.3 3
  96 1.8 18
  97 0.03 0
  98 0.1 1
  99 0.4 4
  100 0.1 1
  101 0.03 0
  102 0.9 9
  103 4.4 44
  104 1.8 18
  105 0.13 1
  106 0.1 1
  107 0.3 3
  108 0.8 8
  109 0.01 0
  110 0.3 3
  111 1.2 12
  112 1.3 13
  113 0.02 0
  114 0.1 1
  115 4.9 49
  116 2.3 23
  117 0.19 2
  118 0.9 9
  119 0.7 7
  120 0.4 4
  121 0.01 0
  126 0.1 1
  127 1.7 17
  128 2.1 21
  129 0.35 4
  130 1.8 18
  131 3 30
  132 0.6 6
  133 0.03 0
  139 0.2 2
  140 0.4 4
  141 1.2 12
  142 0.08 1
  143 2.2 22
  144 1.1 11
  145 1.2 12
  146 0.05 1
  147 0.9 9
  149 0.1 1
  151 0.1 1
  152 0.08 1
  153 0.4 4
  154 0.8 8
  155 1.5 15
  156 0.48 5
  157 2.1 21
  158 4.9 49
  159 1.4 14
  160 0.04 0
  162 0.1 1
  163 0.3 3
  164 0.8 8
  165 0.51 5
  166 1.4 14
  167 0.8 8
  168 0.4 4
  169 0.03 0
  170 0.8 8
  171 1.8 18
  172 6 60
  173 0.21 2
  174 1.9 19
  175 0.3 3
  176 0.4 4
  177 0.09 1
  178 1.4 14
  179 1.2 12
  180 1.1 11
  181 0.03 0
  182 0.3 3
  183 0.3 3
  184 4.9 49
  185 0.17 2
  186 1.7 17
  187 1.8 18
  188 0.7 7
  189 0.05 1
  190 2.9 29
  191 1.8 18
  192 2.3 23
  193 0.29 3
  194 0.9 9
  196 0.8 8
  200 0.3 3
  202 0.05 1
  203 0.3 3
  204 0.5 5
  205 0.3 3
  216 0.03 0
  217 0.2 2
  218 4.3 43
  219 1.4 14
  220 0.04 0
  230 0.1 1
  231 0.1 1
  232 1.8 18
  233 0.05 1
  234 0.1 1
  243 0.1 1
  244 0.8 8
  245 0.11 1
  246 99.99 999
  247 16.7 167
  248 2.1 21
  249 0.15 2
  250 0.3 3
  251 0.1 1
  258 1.2 12
  259 0.18 2
  260 1.4 14
  261 0.3 3
  274 0.3 3
  275 0.11 1
  276 0.5 5
  301 0.4 4
  349 0.2 2
  350 0.07 1
  351 0.4 4
  352 0.1 1
  374 0.3 3
  375 0.04 0
  377 11.7 117
  378 3.8 38
  379 2.2 22
  380 0.09 1
  407 0.9 9
  408 0.4 4
  422 0.8 8
  423 0.04 0
  424 0.3 3
  450 0.3 3
  451 1.4 14
  452 0.38 4
  453 1.4 14
  454 0.3 3
  455 0.1 1
//