MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002640

3-INDOLEPROPIONIC ACID METHYL ESTER; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002640
RECORD_TITLE: 3-INDOLEPROPIONIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

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CH$NAME: 3-INDOLEPROPIONIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.09463
CH$SMILES: COC(=O)CCC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C12H13NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,13H,6-7H2,1H3
CH$LINK: INCHIKEY BAYIDMGOQRXHBC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50204056

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AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-001i-1910000000-bf9da59907b5908134d8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39 2.5 25
  41 3.5 35
  42 3 30
  51 0.65 7
  56 2.5 25
  65 2.5 25
  89 2.5 25
  103 0.25 3
  115 7.5 75
  129 3 30
  130 99.99 999
  131 0.9 9
  142 3 30
  143 7.5 75
  144 6 60
  186 0.1 1
  203 21.1 211
  204 2.5 25
//