ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010567
RECORD_TITLE: N-BUTYL-N-ETHYL-2,6-DINITRO-4-TRIFLUOROMETHYLANILINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: N-BUTYL-N-ETHYL-2,6-DINITRO-4-TRIFLUOROMETHYLANILINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆F₃N₃O₄
CH$EXACT_MASS: 335.10929
CH$SMILES: CCCCN(CC)c(c([N+1]([O-1])=O)1)c([N+1]([O-1])=O)cc(c1)C(F)(F)F
CH$IUPAC: InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
CH$LINK: INCHIKEY SMDHCQAYESWHAE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023899

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-002f-7390000000-6fad44e9669f8687c290
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  18 6.31 63
  27 13.84 138
  28 13.2 132
  29 37 370
  30 5.18 52
  32 2.51 25
  39 3.97 40
  41 14.82 148
  42 3.16 32
  43 9.47 95
  55 3 30
  56 2.19 22
  57 7.04 70
  75 1.78 18
  105 6.8 68
  125 1.05 11
  126 2.02 20
  127 1.54 15
  131 1.21 12
  133 1.3 13
  140 1.7 17
  143 1.62 16
  144 1.3 13
  145 5.91 59
  146 1.46 15
  147 1.54 15
  153 2.75 28
  158 1.7 17
  159 4.21 42
  160 5.83 58
  161 1.13 11
  166 1.13 11
  171 1.05 11
  172 3.32 33
  173 1.94 19
  174 2.43 24
  185 1.05 11
  186 1.94 19
  187 2.83 28
  188 2.1 21
  189 1.13 11
  198 1.05 11
  199 1.21 12
  200 1.54 15
  201 2.1 21
  202 2.43 24
  206 2.67 27
  218 1.38 14
  248 1.94 19
  264 16.11 161
  265 1.38 14
  276 9.8 98
  277 1.05 11
  292 99.99 999
  293 10.04 100
  294 1.05 11
  316 2.67 27
  318 5.75 58
  320 1.13 11
  335 6.4 64
//