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
//