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
//