ACCESSION: MSBNK-IPB_Halle-PB000616
RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 302
COMMENT: CONFIDENCE confident structure

CH$NAME: 1H-indole-3-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; Indole
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$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-1900000000-1995f9dbe32f987d490a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  89.043 498.243 48
  91.058 4018.300 400
  116.051 7117.669 710
  117.060 999.275 98
  118.068 10000.000 999
  144.046 5931.484 592
  162.060 877.085 86
//