MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003274
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003274
RECORD_TITLE: N,N-DIPROPYL-2,4-DINITROBENZENAMINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: N,N-DIPROPYL-2,4-DINITROBENZENAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H17N3O4
CH$EXACT_MASS: 267.12191
CH$SMILES: CCCN(CCC)c(c1)c([N+1]([O-1])=O)cc([N+1]([O-1])=O)c1
CH$IUPAC: InChI=1S/C12H17N3O4/c1-3-7-13(8-4-2)11-6-5-10(14(16)17)9-12(11)15(18)19/h5-6,9H,3-4,7-8H2,1-2H3
CH$LINK: INCHIKEY
OFXCRXLTJJLOIB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60578038
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000j-1940000000-46aa966f7b21db98e5c8
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
43 7.2 72
45 0.7 7
50 1.3 13
51 2.5 25
52 2.3 23
53 0.5 5
63 1.9 19
64 0.7 7
65 3.3 33
66 3.7 37
75 2.7 27
76 4.8 48
77 5.6 56
78 5.6 56
79 1.1 11
80 3.7 37
81 2.3 23
89 3.5 35
90 3.3 33
91 3.3 33
92 4.1 41
93 0.9 9
98 2.9 29
103 6.2 62
104 9.9 99
105 4.1 41
106 4.3 43
107 3.7 37
108 0.5 5
113 3.1 31
116 3.7 37
117 2.9 29
118 4.5 45
119 1.9 19
120 5.6 56
121 3.9 39
122 7 70
130 3.9 39
131 4.8 48
132 3.9 39
133 0.7 7
134 6.2 62
135 1.9 19
136 3.5 35
138 5.4 54
140 3.3 33
144 3.5 35
145 3.9 39
146 3.7 37
147 3.3 33
149 2.7 27
150 8 80
151 3.3 33
159 2.9 29
160 3.7 37
161 3.1 31
164 3.5 35
166 8.6 86
167 3.1 31
168 0.5 5
174 3.9 39
175 3.5 35
176 3.5 35
177 3.3 33
178 3.9 39
180 6 60
181 3.5 35
184 3.1 31
191 3.5 35
192 6.8 68
193 3.3 33
194 5 50
195 3.9 39
196 99.99 999
197 9.1 91
198 3.5 35
203 3.3 33
204 0.9 9
206 3.1 31
208 6 60
209 3.3 33
210 1.3 13
212 0.5 5
218 3.3 33
222 14.2 142
223 3.5 35
238 96.8 968
239 11.5 115
267 5.2 52
//
system version 2.2.6-SNAPSHOT