MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000767
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000767
RECORD_TITLE: ETHYL 2-AMINO-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$NAME: ETHYL 2-AMINO-3-CYANO-4,8-BIS(METHOXYMETHYL)AZULENE-1-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H20N2O4
CH$EXACT_MASS: 328.14231
CH$SMILES: CCOC(=O)C(C(N)=1)=C(C(COC)=2)C(=C(COC)C=CC2)C(C#N)1
CH$IUPAC: InChI=1S/C18H20N2O4/c1-4-24-18(21)16-15-12(10-23-3)7-5-6-11(9-22-2)14(15)13(8-19)17(16)20/h5-7H,4,9-10,20H2,1-3H3
CH$LINK: INCHIKEY
XXGOOIFTAAWFFB-UHFFFAOYSA-N
AC$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: splash10-0uxr-0290000000-00d4accc416d47593467
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
45 26 260
74 11.5 115
127 7 70
139 0.4 4
140 5 50
141 4 40
142 3 30
151 0.7 7
152 8.5 85
153 13 130
154 4.5 45
164 0.55 6
165 3.5 35
166 14 140
167 8 80
168 0.9 9
169 7.5 75
170 3 30
179 23 230
180 1.4 14
181 15 150
182 12 120
183 6.5 65
191 0.5 5
192 11 110
193 13 130
194 9 90
195 3.1 31
196 16 160
197 6 60
198 3.5 35
205 0.4 4
207 14.5 145
208 28 280
209 23 230
210 0.6 6
211 14 140
212 10 100
219 6 60
220 0.45 5
221 20 200
222 33.5 335
223 18 180
224 1.9 19
225 21.5 215
226 4 40
235 25 250
236 2.3 23
237 43 430
238 16 160
239 22.5 225
240 0.5 5
250 69 690
251 29 290
252 94 940
253 2.5 25
254 4.5 45
255 15.5 155
256 4 40
267 99.99 999
268 14 140
269 6.5 65
281 3.5 35
282 4.75 48
283 24 240
284 7 70
296 10 100
297 0.85 9
298 5.5 55
328 42 420
329 17 170
//