ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003867
RECORD_TITLE: 4-ETHOXYCARBONYL-1-METHYL-4-PHENYL-HEXAHYDRO-1H-AZEPINE; 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$NAME: 4-ETHOXYCARBONYL-1-METHYL-4-PHENYL-HEXAHYDRO-1H-AZEPINE
CH$NAME: ZACTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₃NO₂
CH$EXACT_MASS: 261.17288
CH$SMILES: CCOC(=O)C(C2)(CCN(C)CC2)c(c1)cccc1
CH$IUPAC: InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
CH$LINK: INCHIKEY WGJHHMKQBWSQIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023017

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-9710000000-35e298063927ae0be2eb
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  48 0.9 9
  49 0.9 9
  50 10.9 109
  51 2.09 21
  52 17.9 179
  53 9.9 99
  54 7.9 79
  55 2.19 22
  56 22.9 229
  57 70.9 709
  58 31.9 319
  59 0.59 6
  61 3.9 39
  62 2.9 29
  63 6.4 64
  64 0.49 5
  65 5.9 59
  66 3.9 39
  67 9.9 99
  68 0.79 8
  69 12.9 129
  70 25.9 259
  71 20.9 209
  72 3.74 37
  73 5.9 59
  74 3.4 34
  75 3.9 39
  76 1.09 11
  77 37.9 379
  78 60.9 609
  79 42.4 424
  80 1.19 12
  81 7.9 79
  82 9.9 99
  83 11.9 119
  84 1.49 15
  85 7.9 79
  86 1.9 19
  87 0.9 9
  90 0.29 3
  91 17.9 179
  92 5.9 59
  93 6.9 69
  94 1.39 14
  95 7.4 74
  96 5.9 59
  97 4.9 49
  98 0.79 8
  99 5.9 59
  100 0.9 9
  101 0.9 9
  102 0.39 4
  103 5.9 59
  104 7.9 79
  105 36.9 369
  106 2.29 23
  107 99.99 999
  108 56.9 569
  109 7.9 79
  110 1.39 14
  111 2.9 29
  118 3.9 39
  119 24.9 249
  120 0.49 5
  121 4.9 49
  122 3.9 39
  123 1.9 19
  124 0.09 1
  148 0.9 9
  149 78.9 789
  150 7.9 79
  151 0.19 2
  152 0.9 9
  183 5.9 59
  184 2.9 29
  185 0.99 10
  186 7.9 79
  187 1.9 19
  188 14.9 149
  189 0.29 3
  190 2.9 29
  191 1.9 19
  192 2.4 24
  193 0.69 7
  194 15.9 159
  195 18.4 184
  196 22.9 229
  197 0.39 4
  198 3.9 39
  199 5.9 59
  200 2.9 29
  208 0.24 2
  209 2.9 29
  210 13.9 139
  211 2.9 29
  212 0.29 3
  213 1.9 19
  219 11.9 119
  220 3.9 39
  221 0.09 1
  222 1.9 19
  223 8.9 89
  224 0.9 9
  245 0.09 1
  246 4.9 49
  247 1.9 19
  248 0.9 9
  259 0.19 2
  260 4.9 49
  261 15.9 159
  262 3.9 39
  263 0.09 1
  264 0.4 4
//