ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001985
RECORD_TITLE: 2,3,6-TRIMETHYL-5-NITROINDOLE; 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$NAME: 2,3,6-TRIMETHYL-5-NITROINDOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.08988
CH$SMILES: CC1=C(C=C2C(=C(NC2=C1)C)C)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C11H12N2O2/c1-6-4-10-9(5-11(6)13(14)15)7(2)8(3)12-10/h4-5,12H,1-3H3
CH$LINK: INCHIKEY UOTLCGIMBYJWGC-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$SPLASH: splash10-0pbl-9820000000-ef05d87e89b6f5bfac3f
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  39 39.5 395
  40 1.3 13
  41 19.9 199
  42 1.42 14
  43 28.4 284
  44 52 520
  45 17 170
  51 0.43 4
  52 3.6 36
  53 5.1 51
  54 1.3 13
  55 1.53 15
  56 3.7 37
  57 25 250
  61 1.4 14
  62 0.14 1
  63 13 130
  64 2.4 24
  65 11.4 114
  66 0.15 2
  67 2.2 22
  68 1.2 12
  69 14.6 146
  70 0.2 2
  71 9.6 96
  73 7.2 72
  74 6.5 65
  75 0.48 5
  76 7.9 79
  77 4.4 44
  78 10 100
  79 1.19 12
  81 3.5 35
  82 1.1 11
  83 4.5 45
  84 0.12 1
  85 11.2 112
  87 1.5 15
  89 6.5 65
  90 0.11 1
  91 10.5 105
  95 1.4 14
  97 2.6 26
  101 0.1 1
  102 3.4 34
  103 2.9 29
  104 1 10
  114 0.11 1
  115 33.2 332
  116 8.5 85
  117 3.6 36
  118 0.1 1
  127 2.5 25
  128 5.6 56
  129 4.2 42
  130 0.76 8
  131 4.8 48
  132 19.6 196
  141 2.4 24
  142 1.19 12
  143 25.3 253
  144 6.2 62
  145 2.6 26
  146 0.16 2
  154 2 20
  155 1.5 15
  156 21.3 213
  157 4.58 46
  158 55.2 552
  159 44.2 442
  160 3.4 34
  174 0.1 1
  187 58 580
  188 4.6 46
  203 1 10
  204 99.99 999
  205 5.1 51
//