MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000764
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000764
RECORD_TITLE: ETHYL 3-CYANO-4,8-BIS(METHOXYMETHYL)AZULENE-1-CARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL 3-CYANO-4,8-BIS(METHOXYMETHYL)AZULENE-1-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H19NO4
CH$EXACT_MASS: 313.13141
CH$SMILES: CCOC(=O)C(C=1)=C(C(COC)=2)C(=C(COC)C=CC2)C(C#N)1
CH$IUPAC: InChI=1S/C18H19NO4/c1-4-23-18(20)15-8-14(9-19)16-12(10-21-2)6-5-7-13(11-22-3)17(15)16/h5-8H,4,10-11H2,1-3H3
CH$LINK: INCHIKEY
UPKJDBGZJQMZTK-UHFFFAOYSA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-006y-9620000000-4c21c9bea57cf552ebd3
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
41 23 230
42 9.5 95
43 99.99 999
44 0.95 10
45 31 310
52 6 60
53 10.5 105
54 0.4 4
55 35 350
56 6 60
57 25 250
58 0.65 7
59 6 60
67 4.5 45
68 6 60
69 1.7 17
70 16 160
71 74 740
72 9 90
73 1.9 19
79 7 70
81 7 70
82 13 130
83 0.5 5
84 4 40
85 8 80
86 16.5 165
87 2.35 24
88 5.5 55
91 4.5 45
95 5 50
96 0.9 9
97 7 70
98 6 60
99 48 480
100 0.9 9
101 6 60
105 5 50
109 6 60
110 0.7 7
113 5.5 55
114 4.5 45
115 11 110
117 1.2 12
123 6 60
124 7 70
125 10 100
126 0.85 9
127 59 590
128 7 70
129 6 60
136 0.5 5
137 5 50
138 5 50
142 6 60
143 0.4 4
144 24 240
145 11 110
149 16.5 165
150 0.55 6
151 4.5 45
152 5 50
153 6 60
154 1.1 11
155 15 150
161 8 80
165 5 50
166 0.6 6
167 5 50
169 4.5 45
170 6 60
171 1.9 19
172 3.5 35
173 43 430
174 6 60
187 0.6 6
189 9.5 95
195 4.5 45
196 4.5 45
198 0.45 5
199 39 390
200 15 150
201 8 80
208 0.4 4
209 4.5 45
210 7 70
216 5.5 55
223 0.4 4
226 7 70
227 20 200
228 4 40
240 0.35 4
241 4 40
245 17 170
246 7 70
247 0.4 4
272 12 120
273 22 220
313 2.5 25
//