ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004070
RECORD_TITLE: 3-INDOLEBUTYRIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3-INDOLEBUTYRIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.09463
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
CH$IUPAC: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
CH$LINK: INCHIKEY JTEDVYBZBROSJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8032623

AC$INSTRUMENT: HITACHI M-68
AC$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$SPLASH: splash10-001i-0920000000-a53e6a97ea38d50751b7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39 1 10
  45 2.8 28
  51 1.1 11
  63 1 10
  76 1 10
  77 6.5 65
  89 1.3 13
  102 0.39 4
  103 6.2 62
  104 0.9 9
  115 3.4 34
  116 0.1 1
  117 2.2 22
  128 3.4 34
  129 4.8 48
  130 99.99 999
  131 11.7 117
  142 2 20
  143 10.5 105
  144 0.32 3
  156 2.4 24
  203 30 300
  204 4.2 42
//