ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004568
RECORD_TITLE: PROTOCATECHUIC ACID METHYLESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: PROTOCATECHUIC ACID METHYLESTER
CH$NAME: METHYL 3,4-DIHYDROXYBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.04226
CH$SMILES: COC(=O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
CH$LINK: CAS 2150-43-8
CH$LINK: INCHIKEY CUFLZUDASVUNOE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20301804

AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$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$SPLASH: splash10-000i-2900000000-934d0a8a65603862a0cb
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  37 0.5 5
  38 1 10
  39 1.9 19
  41 0.05 1
  49 0.7 7
  50 3.6 36
  51 7.2 72
  52 0.55 6
  53 5.2 52
  54 0.8 8
  55 3.9 39
  59 0.07 1
  61 0.8 8
  62 2.1 21
  63 4.1 41
  64 0.05 1
  66 0.5 5
  77 0.9 9
  79 4.4 44
  80 0.19 2
  81 8.9 89
  82 0.7 7
  91 1.9 19
  107 0.22 2
  108 3.2 32
  109 19.7 197
  110 2.3 23
  111 0.13 1
  123 2.3 23
  136 2.1 21
  137 99.99 999
  138 0.94 9
  139 1.9 19
  151 1.5 15
  166 1.9 19
  167 0.24 2
  168 37.2 372
  169 3.4 34
//