ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002772
RECORD_TITLE: COCAINE; 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$NAME: COCAINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.14706
CH$SMILES: COC(=O)C([H])(C([H])(OC(=O)c(c3)cccc3)1)C([H])(C2)N(C)C([H])(C2)C1
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N
CH$LINK: COMPTOX DTXSID2038443

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$SPLASH: splash10-001i-9200000000-5262d40bbcdec08759ab
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  24 1 10
  25 1.4 14
  26 5.6 56
  27 0.82 8
  28 45.2 452
  29 6.5 65
  30 4.1 41
  31 0.03 0
  32 3.2 32
  36 1.5 15
  37 3.1 31
  38 0.45 5
  39 22 220
  40 5.9 59
  41 17 170
  42 2.95 30
  43 4.4 44
  44 8.6 86
  45 2 20
  46 0.02 0
  47 0.8 8
  48 1 10
  49 1.8 18
  50 0.09 1
  51 15.2 152
  52 6 60
  53 9.5 95
  54 0.58 6
  55 12 120
  56 4.9 49
  57 6.2 62
  58 0.28 3
  59 6.2 62
  60 1 10
  61 1 10
  62 0.13 1
  63 2.1 21
  64 1.4 14
  65 5.3 53
  66 0.41 4
  67 9.3 93
  68 8.1 81
  69 5.2 52
  70 0.35 4
  71 1.8 18
  72 6.4 64
  73 1.5 15
  74 0.29 3
  75 2 20
  76 3.1 31
  77 31 310
  78 1.19 12
  79 5.4 54
  80 13.5 135
  81 21 210
  82 99.99 999
  83 32.1 321
  84 4.8 48
  85 1.8 18
  86 0.01 0
  87 0.4 4
  88 0.1 1
  89 1.2 12
  90 0.01 0
  91 6.1 61
  92 2.4 24
  93 5 50
  94 2.64 26
  95 4.4 44
  96 17.4 174
  97 8.1 81
  98 0.14 1
  99 1 10
  100 12.8 128
  101 0.8 8
  102 0.01 0
  103 1.2 12
  104 1.5 15
  105 25.4 254
  106 0.41 4
  107 2.7 27
  108 5.9 59
  109 1.4 14
  110 0.02 0
  111 1 10
  112 1 10
  113 0.4 4
  114 0.03 0
  115 1.4 14
  116 1 10
  117 1.2 12
  118 0.02 0
  119 4.7 47
  120 3.1 31
  121 2 20
  122 1.32 13
  123 2.9 29
  124 1.4 14
  125 1 10
  126 0.01 0
  127 0.8 8
  128 1 10
  129 1 10
  130 0.01 0
  131 0.4 4
  132 1 10
  133 1.1 11
  134 0.12 1
  135 1.3 13
  136 1 10
  137 0.2 2
  138 0.16 2
  139 1 10
  140 1.6 16
  141 0.4 4
  142 0.01 0
  143 1.2 12
  144 0.4 4
  145 0.2 2
  146 0.03 0
  147 0.4 4
  148 1.4 14
  149 1 10
  150 0.62 6
  151 1.9 19
  152 4.2 42
  153 1.2 12
  154 0.15 2
  155 2.6 26
  156 0.8 8
  157 0.4 4
  163 0.02 0
  164 1 10
  165 1.4 14
  166 3.1 31
  167 0.01 0
  168 1 10
  169 0.4 4
  177 0.4 4
  178 0.09 1
  179 1.4 14
  180 2.2 22
  181 5.2 52
  182 4.47 45
  183 5.8 58
  184 1 10
  185 0.4 4
  198 0.65 7
  199 1.4 14
  200 0.4 4
  201 0.2 2
  210 0.04 0
  211 0.2 2
  212 0.1 1
  218 0.3 3
  220 0.01 0
  221 0.1 1
  222 0.2 2
  223 0.1 1
  244 0.03 0
  245 0.1 1
  272 3.8 38
  273 1 10
  274 0.04 0
  275 0.2 2
  303 7.8 78
  304 2 20
  305 0.08 1
  306 0.2 2
//