ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005141
RECORD_TITLE: METHYL 2-(3,4-DIMETHOXYPHENYL)-2-CYANOACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, FAC. OF SCIENCE AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 2-(3,4-DIMETHOXYPHENYL)-2-CYANOACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃NO₄
CH$EXACT_MASS: 235.08446
CH$SMILES: COC(=O)C(C#N)c(c1)cc(OC)c(OC)c1
CH$IUPAC: InChI=1S/C12H13NO4/c1-15-10-5-4-8(6-11(10)16-2)9(7-13)12(14)17-3/h4-6,9H,1-3H3
CH$LINK: INCHIKEY DUGGTIYZQSBNOY-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-HX-100
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-004i-1920000000-bfc970a2a813e9f7715e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  39 1.36 14
  50 0.98 10
  51 1.29 13
  52 0.5 5
  59 3.94 39
  62 0.82 8
  63 3.37 34
  64 1.75 18
  75 1.22 12
  76 2.02 20
  77 1.24 12
  78 1.21 12
  79 0.59 6
  88 0.84 8
  89 1.02 10
  90 3.24 32
  92 0.66 7
  102 1.4 14
  103 2.44 24
  104 1.12 11
  105 1.04 10
  106 1.04 10
  107 0.64 6
  115 2.4 24
  116 0.87 9
  117 0.87 9
  130 3.8 38
  131 5.1 51
  132 3.55 36
  133 2.35 24
  146 0.74 7
  148 0.76 8
  160 1.72 17
  161 0.63 6
  176 99.99 999
  177 13.37 134
  178 1.41 14
  235 34.76 348
  236 5.06 51
  237 0.74 7
//