ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004426
RECORD_TITLE: ETHYL 2-METHYL-6-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$NAME: ETHYL 2-METHYL-6-NITRO-1,7-TRIMETHYLENEINDOLE-3-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₆N₂O₄
CH$EXACT_MASS: 288.11101
CH$SMILES: CCOC(=O)c(c(C)1)c(c3)c(c2c([N+1]([O-1])=O)c3)n(CCC2)1
CH$IUPAC: InChI=1S/C15H16N2O4/c1-3-21-15(18)13-9(2)16-8-4-5-10-12(17(19)20)7-6-11(13)14(10)16/h6-7H,3-5,8H2,1-2H3
CH$LINK: INCHIKEY LVPQPHQRBMXNOL-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$SPLASH: splash10-052u-5490000000-f581568397ae44625d13
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  41 13.8 138
  42 2.7 27
  43 26.2 262
  44 0.55 6
  45 3 30
  54 1.8 18
  55 20.7 207
  56 0.41 4
  57 24.1 241
  63 1.4 14
  65 5.2 52
  67 4.8 48
  68 0.25 3
  69 16.9 169
  70 3.3 33
  71 11 110
  73 0.36 4
  77 2.5 25
  81 6.1 61
  82 3.6 36
  83 1.07 11
  84 5.2 52
  87 1.1 11
  89 0.11 1
  91 1.4 14
  93 1.1 11
  95 4.5 45
  96 0.32 3
  97 8 80
  98 5.7 57
  99 1.8 18
  101 0.14 1
  109 2 20
  110 1.4 14
  111 3 30
  112 0.13 1
  114 2.2 22
  115 6.3 63
  116 1.8 18
  117 0.1 1
  123 1.5 15
  125 1.3 13
  127 3.7 37
  128 0.25 3
  129 3.1 31
  130 1.4 14
  139 2.5 25
  140 0.45 5
  141 5 50
  143 1.7 17
  152 1.1 11
  153 0.16 2
  154 4.5 45
  155 2 20
  156 2.5 25
  157 0.37 4
  158 1.4 14
  167 12.8 128
  168 20.7 207
  169 0.83 8
  170 6 60
  171 2.9 29
  182 1.1 11
  183 0.21 2
  184 8 80
  185 4.5 45
  186 3.2 32
  187 0.25 3
  196 13.4 134
  197 10.7 107
  198 6.7 67
  199 0.39 4
  201 2.3 23
  211 1.7 17
  212 5.3 53
  213 1.97 20
  214 9 90
  215 1.7 17
  216 6.7 67
  217 0.17 2
  225 3.2 32
  226 1.8 18
  227 2.3 23
  228 0.13 1
  229 4.4 44
  230 2.1 21
  231 1.1 11
  239 0.14 1
  241 27.6 276
  242 19 190
  243 25.9 259
  244 0.66 7
  257 1.7 17
  258 6.3 63
  259 26.2 262
  260 0.36 4
  271 38.6 386
  272 5.4 54
  288 99.99 999
  289 19.3 193
//