MassBank Record: MSBNK-IPB_Halle-PB000617

1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+

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ACCESSION: MSBNK-IPB_Halle-PB000617
RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:35 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

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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

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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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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PK$SPLASH: splash10-014l-9800000000-670cc23cba665a2c274c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.039 655.230 64
  89.042 4626.976 461
  90.045 339.051 32
  91.058 10000.000 999
  116.051 7446.351 743
  117.060 2787.084 277
  118.067 2563.068 255
  144.047 1179.280 116
//