MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003276
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003276
RECORD_TITLE: N-BUTYL-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$NAME: N-BUTYL-2,4-DINITROBENZENAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13N3O4
CH$EXACT_MASS: 239.09061
CH$SMILES: CCCCNc(c1)c([N+1]([O-1])=O)cc([N+1]([O-1])=O)c1
CH$IUPAC: InChI=1S/C10H13N3O4/c1-2-3-6-11-9-5-4-8(12(14)15)7-10(9)13(16)17/h4-5,7,11H,2-3,6H2,1H3
CH$LINK: INCHIKEY
XFLMVRNRVDULNK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50926807
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$SPLASH: splash10-0002-3900000000-7d40798499cd9ba4f950
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
43 2 20
45 1.1 11
46 1.7 17
50 3.1 31
51 8.9 89
52 5.3 53
53 2.6 26
55 1.1 11
62 3.8 38
63 6.7 67
64 3.9 39
65 9.4 94
66 3.2 32
67 1.6 16
71 5.5 55
74 2 20
75 5.2 52
76 8.3 83
77 15.9 159
78 13.9 139
79 4.1 41
80 4.5 45
89 1.5 15
90 3.8 38
91 5.5 55
92 10.5 105
93 4.7 47
98 1.7 17
102 1.9 19
103 3 30
104 16.6 166
105 8.1 81
106 3.6 36
108 4.3 43
110 1.9 19
111 1.7 17
113 1.1 11
116 2 20
117 4.3 43
118 5.5 55
119 5.2 52
120 8.6 86
121 4.3 43
122 11.8 118
123 2.2 22
130 3.4 34
131 2.2 22
132 1.8 18
133 1.9 19
134 6 60
136 2.6 26
137 1.8 18
138 8.9 89
145 1.6 16
146 3.4 34
147 3.8 38
149 4.4 44
150 15.1 151
151 3.1 31
152 1.9 19
153 1.8 18
158 1.5 15
159 1.7 17
160 1.9 19
161 1.5 15
163 3.6 36
164 3.6 36
166 16.9 169
167 3.6 36
174 1.7 17
175 2.3 23
176 3.1 31
177 3.8 38
179 4.6 46
180 9.5 95
181 1.6 16
183 2.9 29
184 1.7 17
185 1.2 12
191 1.8 18
192 1.7 17
193 1.6 16
196 99.99 999
197 9.6 96
198 2.6 26
204 1.5 15
207 1.7 17
209 3.1 31
223 1.9 19
239 16.3 163
240 2.1 21
//