ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002653
RECORD_TITLE: 3-INDOLEBUTYRIC 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

CH$NAME: 3-INDOLEBUTYRIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₅NO₂
CH$EXACT_MASS: 217.11028
CH$SMILES: COC(=O)CCCC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3
CH$LINK: INCHIKEY ZEJUFCOACOWDPP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90165990

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

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014l-2920000000-52fdd1c03c70a3ca305a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42 9.8 98
  51 14.3 143
  55 4.5 45
  63 0.65 7
  65 15.6 156
  75 4.5 45
  76 5.2 52
  77 4.18 42
  78 5.2 52
  79 5.2 52
  89 5.2 52
  102 1.17 12
  103 26.1 261
  115 15.6 156
  116 4.5 45
  117 0.91 9
  127 4.5 45
  128 11.1 111
  129 21.5 215
  130 8.56 86
  131 49.6 496
  142 7.1 71
  143 90.8 908
  144 2.48 25
  156 16.3 163
  157 5.2 52
  186 39.2 392
  187 0.52 5
  217 99.99 999
  218 1.1 11
//