MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010442

TRICHLOROACETIC ACID METHYL ESTER; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010442
RECORD_TITLE: TRICHLOROACETIC 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

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CH$NAME: TRICHLOROACETIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₃Cl₃O₂
CH$EXACT_MASS: 175.91986
CH$SMILES: COC(=O)C(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3
CH$LINK: INCHIKEY VHFUHRXYRYWELT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0060517

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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

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0aor-9600000000-2f0ebcd417ccb1fe7efe
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  47 5.71 57
  49 2.64 26
  59 99.99 999
  60 3.53 35
  61 1.27 13
  63 3.85 39
  65 1.28 13
  82 11.16 112
  84 7.17 72
  86 1.33 13
  110 1.83 18
  112 1.42 14
  113 4.46 45
  115 2.72 27
  117 31.9 319
  119 29.64 296
  121 10 100
  123 1.03 10
  141 6.73 67
  143 5.95 60
//