ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010441
RECORD_TITLE: DICHLOROACETIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UOEH
LICENSE: CC BY-NC-SA

CH$NAME: DICHLOROACETIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₄Cl₂O₂
CH$EXACT_MASS: 141.95883
CH$SMILES: COC(=O)C(Cl)Cl
CH$IUPAC: InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
CH$LINK: INCHIKEY HKMLRUAPIDAGIE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2059433

AC$INSTRUMENT: JEOL JMS-DX-303
AC$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$SPLASH: splash10-0a4i-9000000000-c085f021834768233f00
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  40 1.11 11
  44 1.23 12
  47 2.7 27
  48 6.77 68
  49 1.77 18
  50 2.38 24
  59 99.99 999
  60 3.25 33
  63 8.77 88
  65 3.85 39
  76 4.3 43
  78 1.56 16
  83 49.35 494
  84 1.22 12
  85 32.02 320
  87 5.69 57
  98 1.4 14
  100 1.17 12
  111 1.65 17
  113 2.09 21
//