MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004416
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004416
RECORD_TITLE: ETHYL 1,2,7-TRIMETHYL-6-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$NAME: ETHYL 1,2,7-TRIMETHYL-6-NITROINDOLE-3-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H16N2O4
CH$EXACT_MASS: 276.11101
CH$SMILES: CCOC(=O)c(c(C)1)c(c2)c(c(C)c([N+1]([O-1])=O)c2)n(C)1
CH$IUPAC: InChI=1S/C14H16N2O4/c1-5-20-14(17)12-9(3)15(4)13-8(2)11(16(18)19)7-6-10(12)13/h6-7H,5H2,1-4H3
CH$LINK: INCHIKEY
SSYHHCUKTLJWLV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:623937
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$SPLASH: splash10-0a6r-3290000000-a23134b076ecb08594cb
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
39 14.1 141
41 10.1 101
42 3.4 34
43 2.81 28
45 1.2 12
51 3.1 31
52 1.1 11
53 0.11 1
54 2.1 21
55 14.6 146
56 13.1 131
57 1.81 18
67 4.1 41
68 1.1 11
69 19.1 191
71 1.64 16
77 3.4 34
78 1.1 11
79 1.1 11
81 1.06 11
82 3.7 37
83 8.1 81
84 1.7 17
90 0.11 1
91 2.5 25
92 1.5 15
93 1.1 11
95 0.37 4
96 1.2 12
97 1 10
98 1.8 18
99 0.36 4
103 4.1 41
111 3.4 34
115 5.6 56
116 0.6 6
117 12.1 121
118 3.1 31
142 7.2 72
143 1.41 14
157 22.1 221
158 4.9 49
185 28.4 284
186 0.29 3
203 20.2 202
213 12.2 122
214 1.3 13
230 1.12 11
231 56.1 561
259 87.3 873
276 99.99 999
277 13.3 133
//