MassBank Record: PB000618

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1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB000618
RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00ko-9100000000-933c5733f214b898f898
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.023 1007.427 99
  65.041 4018.349 400
  89.042 10000.000 999
  90.046 1870.686 186
  91.058 9393.621 938
  116.051 2608.999 259
  117.058 2418.523 240
  118.067 425.513 41
//