MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010567
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
//
system version 2.2.8-SNAPSHOT