ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004427
RECORD_TITLE: ETHYL 2-METHYL-4-NITRO-1,7-TRIMETHYLENEINDOLE-3-CARBOXYLATE; 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$NAME: ETHYL 2-METHYL-4-NITRO-1,7-TRIMETHYLENEINDOLE-3-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₆N₂O₄
CH$EXACT_MASS: 288.11101
CH$SMILES: CCOC(=O)c(c(C)1)c(c([N+1]([O-1])=O)3)c(c2cc3)n(CCC2)1
CH$IUPAC: InChI=1S/C15H16N2O4/c1-3-21-15(18)12-9(2)16-8-4-5-10-6-7-11(17(19)20)13(12)14(10)16/h6-7H,3-5,8H2,1-2H3
CH$LINK: INCHIKEY XLJJGPJLOJYXLV-UHFFFAOYSA-N

AC$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-01bm-4940000000-c839657082ce66a1ef55
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  40 1.3 13
  41 44 440
  42 16 160
  43 6.4 64
  44 24.5 245
  45 16 160
  50 1.7 17
  51 0.62 6
  52 2 20
  53 3.7 37
  54 5.5 55
  55 4.53 45
  56 12 120
  57 6.3 63
  58 1.5 15
  60 0.93 9
  61 2 20
  62 1 10
  63 4.8 48
  64 0.13 1
  65 4.8 48
  66 2 20
  67 14 140
  68 0.92 9
  69 42.7 427
  70 9.2 92
  71 8.3 83
  73 1 10
  74 1.8 18
  75 3.2 32
  76 2.8 28
  77 1.4 14
  78 3.7 37
  79 4.5 45
  80 2.5 25
  81 0.3 3
  82 10 100
  83 21.5 215
  84 1.02 10
  85 11.2 112
  85.5 1.3 13
  86 1 10
  87 0.27 3
  88 3.2 32
  89 6 60
  90 2 20
  91 0.53 5
  92 1.5 15
  93 3.3 33
  94 1.7 17
  95 1 10
  96 8.5 85
  97 13.5 135
  98 7.8 78
  99 0.28 3
  100 1.2 12
  101 4.2 42
  102 8.3 83
  103 1.35 14
  104 3.7 37
  105 3.5 35
  106 1.2 12
  107 0.18 2
  109 3.7 37
  110 3.2 32
  111 6 60
  112 0.2 2
  113 3.5 35
  114 6.3 63
  115 25.5 255
  116 1 10
  117 6.2 62
  118 2 20
  119 1.5 15
  121 0.18 2
  123 3.3 33
  124 1.7 17
  125 2.8 28
  126 0.18 2
  127 8.8 88
  128 13.5 135
  129 18.5 185
  131 0.33 3
  135 1.5 15
  137 2.5 25
  138 1.3 13
  139 0.38 4
  140 11 110
  141 11.3 113
  142 34.5 345
  143 1.75 18
  144 4.7 47
  145 2 20
  147 1 10
  149 0.18 2
  151 1 10
  152 2.3 23
  153 3.3 33
  154 2.1 21
  155 23 230
  156 29.5 295
  157 6.5 65
  158 0.6 6
  159 1.3 13
  165 1.2 12
  166 3.8 38
  167 1.35 14
  168 31.5 315
  169 66.7 667
  170 84 840
  171 2.75 28
  172 4.3 43
  181 1.5 15
  182 2.7 27
  183 0.58 6
  184 21.5 215
  185 35.7 357
  186 18 180
  187 0.17 2
  196 4.3 43
  197 36.5 365
  198 60 600
  199 2.15 22
  200 2.5 25
  203 2.5 25
  204 2.2 22
  211 0.2 2
  212 17.5 175
  213 7.5 75
  214 30.5 305
  215 0.75 8
  216 39.5 395
  217 2.6 26
  226 2 20
  227 0.13 1
  236 1.3 13
  241 2.3 23
  242 96 960
  243 8.93 89
  244 8.8 88
  257 2.8 28
  258 4 40
  259 0.13 1
  287 1.7 17
  288 99.99 999
  289 17 170
  835 1.2 12
//