ACCESSION: MSBNK-IPB_Halle-PB001383
RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.23, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 561
COMMENT: CONFIDENCE confident structure

CH$NAME: 5-Hydroxyindole-3-acetic acid
CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C₁₀H₉NO₃
CH$EXACT_MASS: 191.05824
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1826
CH$LINK: COMPTOX DTXSID50861582

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kb-2900000000-cfd13de59166ffab39ff
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.022 48.728 3
  41.033 43.659 3
  53.031 34.189 2
  58.074 30.413 2
  65.034 375.469 36
  67.057 47.705 3
  75.022 52.816 4
  77.041 135.294 12
  78.045 81.227 7
  79.046 38.715 2
  80.013 30.413 2
  81.072 44.139 3
  82.080 28.869 1
  89.040 37.276 2
  91.054 4568.210 455
  92.068 97.142 8
  95.045 38.527 2
  101.042 117.334 10
  102.030 34.773 2
  103.052 177.013 16
  104.047 67.126 5
  105.055 61.619 5
  106.063 22.111 1
  116.053 329.579 31
  117.059 2020.859 201
  118.067 3585.732 357
  119.052 2540.676 253
  120.050 181.936 17
  128.050 948.686 93
  129.054 161.848 15
  130.048 82.478 7
  133.051 225.073 21
  134.072 40.029 3
  144.022 57.760 4
  144.045 102.795 9
  145.045 65.290 5
  145.941 47.810 3
  146.060 10000.000 999
  147.064 239.257 22
  148.032 59.011 4
  168.933 27.326 1
//