ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007238
RECORD_TITLE: METHYL 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE
CH$NAME: METHYL CAFFEOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.05791
CH$SMILES: COC(=O)C=Cc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
CH$LINK: CAS 3843-74-1
CH$LINK: INCHIKEY OCNYGKNIVPVPPX-HWKANZROSA-N

AC$INSTRUMENT: HITACHI M-52
AC$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$SPLASH: splash10-03dl-1900000000-c5ddd7102e6bff3c5e99
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  15 1.6 16
  17 1.3 13
  18 4.4 44
  27 0.13 1
  28 3.2 32
  29 1.3 13
  43 0.16 2
  51 3.5 35
  52 1.6 16
  53 3.5 35
  55 0.29 3
  59 1.6 16
  64 1 10
  65 1.3 13
  66 1.3 13
  67 0.13 1
  69 2.2 22
  79 4.8 48
  85 1 10
  88 2.2 22
  89 26 260
  90 0.29 3
  91 1.6 16
  105 3.8 38
  106 2.2 22
  107 4.1 41
  108 0.1 1
  109 1.3 13
  111 1 10
  116 1 10
  117 1.8 18
  118 6 60
  121 1.3 13
  130 1 10
  132 4.1 41
  133 23.4 234
  134 2.53 25
  135 10.8 108
  136 2.5 25
  146 2.2 22
  147 2.2 22
  150 1.3 13
  151 1.3 13
  153 1 10
  161 0.13 1
  162 6 60
  163 99.99 999
  164 7.3 73
  165 0.19 2
  193 4.8 48
  194 98.4 984
  195 13.9 139
  196 1.9 19
//