ACCESSION: MSBNK-IPB_Halle-PB005787
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2301
COMMENT: CONFIDENCE confident structure

CH$NAME: Indole-3-carboxylic acid
CH$NAME: 1H-indole-3-carboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₇NO₂
CH$EXACT_MASS: 161.04768
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69867
CH$LINK: COMPTOX DTXSID50227886

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-0900000000-391c26d59d3501f7004c
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  115.040 30.060 2
  116.048 8226.453 821
  116.154 10.020 0
  116.959 10.020 0
  117.055 6392.786 638
  117.139 10.020 0
  118.063 5260.521 525
  118.117 10.020 0
  118.463 10.020 0
  119.068 470.942 46
  122.979 10.020 0
  132.022 10.020 0
  132.042 50.100 4
  133.051 10.020 0
  134.056 90.180 8
  135.066 10.020 0
  136.063 10.020 0
  141.870 10.020 0
  143.067 10.020 0
  144.042 10000.000 999
  144.110 10.020 0
  144.160 10.020 0
  144.181 10.020 0
  145.045 1112.225 110
  145.085 10.020 0
  146.017 10.020 0
  162.052 1252.505 124
  163.057 150.301 14
  174.012 10.020 0
  174.061 10.020 0
  175.019 10.020 0
  192.042 10.020 0
  217.580 10.020 0
  439.379 10.020 0
//