ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000773
RECORD_TITLE: 3-CYANO-4,8-BIS(METHOXYMETHYL)-1-OXA-2-OXO-1,2-DIHYDROAZULENE; 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$NAME: 3-CYANO-4,8-BIS(METHOXYMETHYL)-1-OXA-2-OXO-1,2-DIHYDROAZULENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₃NO₄
CH$EXACT_MASS: 259.08446
CH$SMILES: COCC(C=2)=c(o1)c(C(COC)=CC2)c(C#N)c(=O)1
CH$IUPAC: InChI=1S/C14H13NO4/c1-17-7-9-4-3-5-10(8-18-2)13-12(9)11(6-15)14(16)19-13/h3-5H,7-8H2,1-2H3
CH$LINK: INCHIKEY REIDKTNDNOMATR-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$SPLASH: splash10-052b-5940000000-319afb3ed85d22e9146f
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  45 99.99 999
  59 3.5 35
  65 3.5 35
  75 2.4 24
  78 12 120
  79 3 30
  80 3 30
  89 0.9 9
  90 3.5 35
  91 6 60
  101 9 90
  102 1.2 12
  103 10 100
  114 7 70
  115 22 220
  116 1.25 13
  117 5 50
  118 3.5 35
  127 6.5 65
  128 2 20
  129 13.5 135
  130 6.5 65
  131 4.5 45
  140 1.9 19
  141 10 100
  142 10 100
  143 7 70
  144 0.6 6
  145 3.5 35
  146 4 40
  156 19.5 195
  157 0.7 7
  158 6 60
  169 4 40
  170 7 70
  171 0.75 8
  172 6.5 65
  173 3.5 35
  184 11 110
  185 0.45 5
  186 8.5 85
  189 4 40
  198 10.5 105
  199 0.8 8
  200 6.5 65
  201 7.5 75
  212 9.5 95
  214 3 30
  215 5 50
  227 10 100
  228 7 70
  229 1.65 17
  259 42 420
  260 6.5 65
//