MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004401
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004401
RECORD_TITLE: ETHYL 1,2-DIMETHYL-4-NITROINDOLE-3-CARBOXYLATE; 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$NAME: ETHYL 1,2-DIMETHYL-4-NITROINDOLE-3-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H14N2O4
CH$EXACT_MASS: 262.09536
CH$SMILES: CCOC(=O)c(c(C)1)c(c2[N+1]([O-1])=O)c(ccc2)n(C)1
CH$IUPAC: InChI=1S/C13H14N2O4/c1-4-19-13(16)11-8(2)14(3)9-6-5-7-10(12(9)11)15(17)18/h5-7H,4H2,1-3H3
CH$LINK: INCHIKEY
JASOKHBUQKGMGB-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:621730
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$SPLASH: splash10-02t9-6590000000-c80013106deda5b663db
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
41 13.9 139
42 3.8 38
43 24.3 243
44 0.42 4
45 3.7 37
51 2.2 22
54 1.1 11
55 2.06 21
56 13.9 139
57 21.8 218
60 2.5 25
63 0.15 2
67 4.7 47
68 2.9 29
69 31 310
70 0.37 4
71 9 90
73 2.9 29
75 2.5 25
76 0.2 2
77 5.3 53
79 1.9 19
81 10.7 107
82 0.4 4
83 8.9 89
84 3.6 36
85 4.4 44
89 0.25 3
91 2.5 25
93 1.5 15
95 4 40
96 0.32 3
97 7 70
98 2.6 26
99 1.1 11
101 0.4 4
102 2.6 26
103 4.2 42
104 1.7 17
105 0.15 2
109 2 20
110 1.3 13
111 2.6 26
114 0.11 1
115 12.3 123
116 4.2 42
117 4.4 44
118 0.16 2
121 1.1 11
123 1.5 15
125 1.1 11
127 0.15 2
128 1.6 16
129 3.6 36
130 4.6 46
131 0.19 2
132 2.5 25
137 1.6 16
141 1.3 13
142 0.53 5
143 14.3 143
144 7.7 77
145 1.2 12
149 0.11 1
157 1.6 16
158 4.5 45
159 5.2 52
160 0.17 2
170 13.9 139
171 28.2 282
172 5.7 57
174 0.15 2
181 1.9 19
186 2.1 21
187 7.5 75
188 1.07 11
189 2.6 26
190 11.9 119
204 1.5 15
205 0.3 3
216 35.7 357
217 76.2 762
218 6.1 61
231 0.13 1
232 2.2 22
233 17.5 175
234 8.2 82
262 99.99 999
263 10.8 108
//