ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002812
RECORD_TITLE: THEBAINE; 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$NAME: THEBAINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₁NO₃
CH$EXACT_MASS: 311.15214
CH$SMILES: COc(c5)c(O1)c(c(c5)3)C(C4)(C=2C(N(C)C4)C3)C([H])(C(OC)=CC2)1
CH$IUPAC: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
CH$LINK: INCHIKEY FQXXSQDCDRQNQE-VMDGZTHMSA-N
CH$LINK: COMPTOX DTXSID7046099

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$SPLASH: splash10-03dl-4593000000-46079c422501d35e3091
PK$NUM_PEAK: 227
PK$PEAK: m/z int. rel.int.
  38 1 10
  39 5 50
  40 1 10
  41 0.3 3
  42 42 420
  43 3.5 35
  44 32 320
  45 0.04 0
  46 10 100
  50 2 20
  51 5 50
  52 0.02 0
  53 2 20
  54 1 10
  55 4 40
  56 0.03 0
  57 3 30
  58 12 120
  59 1 10
  60 0.04 0
  62 1 10
  63 4.9 49
  64 2.2 22
  65 0.03 0
  66 2 20
  67 1 10
  69 1 10
  70 0.04 0
  71 2 20
  72 1 10
  73 0.5 5
  74 0.02 0
  75 3 30
  76 4 40
  77 5 50
  78 0.01 0
  79 0.5 5
  87 1.5 15
  88 1.5 15
  89 0.04 0
  90 1 10
  91 3 30
  92 1 10
  93 0.05 1
  100 1 10
  101 2 20
  102 3 30
  103 0.01 0
  104 0.5 5
  105 1 10
  106 0.5 5
  107 0.02 0
  110 1 10
  111 1 10
  112 1 10
  113 0.25 3
  114 2 20
  115 5 50
  116 2 20
  117 0.03 0
  118 3 30
  119 1 10
  124 2 20
  125 0.29 3
  126 4 40
  127 4.9 49
  128 4 40
  129 0.02 0
  130 2 20
  131 4 40
  132 5 50
  133 0.35 4
  134 2.5 25
  135 1 10
  136 1 10
  137 0.01 0
  138 2 20
  139 11.5 115
  140 8 80
  141 0.45 5
  142 2 20
  143 2.1 21
  144 1 10
  145 0.01 0
  146 1 10
  147 1 10
  148 2.5 25
  149 0.01 0
  150 3 30
  151 5 50
  152 14 140
  153 0.92 9
  154 4.9 49
  155 4 40
  156 2 20
  157 0.01 0
  158 1 10
  159 2.2 22
  160 2 20
  161 0.24 2
  162 1.8 18
  163 3.5 35
  164 3.5 35
  165 1.05 11
  166 4.9 49
  167 6 60
  168 7 70
  169 0.03 0
  170 2 20
  171 2 20
  172 1 10
  173 0.01 0
  174 7.2 72
  175 1.9 19
  176 6 60
  177 0.32 3
  178 4 40
  179 4 40
  180 4 40
  181 0.65 7
  182 7 70
  183 6 60
  184 2.6 26
  185 0.2 2
  186 1 10
  187 0.4 4
  188 1 10
  189 0.14 1
  190 2 20
  191 2.9 29
  192 3 30
  193 0.54 5
  194 5.6 56
  195 7.5 75
  196 6 60
  197 0.04 0
  198 2.4 24
  199 2.1 21
  200 1 10
  201 0.05 1
  202 1 10
  203 1.4 14
  204 1.9 19
  205 0.36 4
  206 3.1 31
  207 6 60
  208 5.2 52
  209 0.07 1
  210 8 80
  211 12.1 121
  212 4.8 48
  213 0.21 2
  214 1 10
  215 1 10
  217 1 10
  218 0.18 2
  219 2.4 24
  220 4.2 42
  221 4.9 49
  222 0.41 4
  223 7.9 79
  224 6 60
  225 9.9 99
  226 0.05 1
  227 4.8 48
  228 1.1 11
  232 1 10
  233 0.19 2
  234 2.4 24
  235 6.2 62
  236 7.4 74
  237 0.82 8
  238 6 60
  239 14 140
  240 9.8 98
  241 0.62 6
  242 5 50
  243 1.5 15
  244 0.4 4
  246 0.01 0
  247 1.9 19
  248 2.1 21
  249 2.9 29
  250 0.74 7
  251 5.9 59
  252 6.1 61
  253 15.2 152
  254 1.04 10
  255 30 300
  256 6.2 62
  257 1.5 15
  261 0.01 0
  262 2.9 29
  263 3 30
  264 6 60
  265 0.62 6
  266 5 50
  267 8 80
  268 11.4 114
  269 0.38 4
  270 1 10
  276 1 10
  277 1.4 14
  278 0.49 5
  279 5.4 54
  280 11 110
  281 7.9 79
  282 0.59 6
  283 2.2 22
  291 0.4 4
  292 4.1 41
  293 0.03 0
  294 8 80
  295 4.9 49
  296 51.4 514
  297 0.12 1
  298 2.2 22
  299 0.2 2
  306 0.2 2
  307 0.14 1
  308 2.1 21
  309 3 30
  310 20.1 201
  311 99.99 999
  312 22.1 221
  313 4.2 42
  314 0.4 4
//