ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000430
RECORD_TITLE: 1-METHYL-3-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$NAME: 1-METHYL-3-NITROINDOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈N₂O₂
CH$EXACT_MASS: 176.05858
CH$SMILES: [O-1][N+1](=O)c(c([H])1)c(c2)c(ccc2)n(C)1
CH$IUPAC: InChI=1S/C9H8N2O2/c1-10-6-9(11(12)13)7-4-2-3-5-8(7)10/h2-6H,1H3
CH$LINK: INCHIKEY SDNGVFXIFVLBAJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60344932

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$SPLASH: splash10-0059-9500000000-e70d52d8c45edfd88843
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  46 6 60
  50 3.9 39
  51 8.8 88
  53 0.56 6
  54 4.6 46
  56 12.3 123
  57 13.7 137
  60 1.83 18
  61 3.6 36
  63 7.7 77
  64 3.6 36
  67 1.65 17
  69 40 400
  70 13.5 135
  71 18.3 183
  73 1.56 16
  75 4.2 42
  76 5.3 53
  77 53 530
  78 0.45 5
  79 6 60
  81 71 710
  82 9 90
  83 1.83 18
  84 6 60
  85 9 90
  89 4.2 42
  91 1.8 18
  93 7.5 75
  95 14.7 147
  96 4.2 42
  97 1.1 11
  98 4.5 45
  101 4.2 42
  102 8.1 81
  103 2.08 21
  104 4.2 42
  105 9 90
  107 4.6 46
  109 0.53 5
  111 4.2 42
  117 3.7 37
  121 6.5 65
  123 0.54 5
  128 4.4 44
  129 8.9 89
  130 13.4 134
  131 0.36 4
  135 2.9 29
  136 3.8 38
  137 10.4 104
  146 4.73 47
  147 3.8 38
  149 6.5 65
  160 2.4 24
  176 99.99 999
  177 13.5 135
//