MassBank Record: PB000509

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3-Formylindole; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+

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

ACCESSION: PB000509
RECORD_TITLE: 3-Formylindole; 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: 274
COMMENT: CONFIDENCE confident structure

CH$NAME: 3-Formylindole
CH$NAME: 1H-indole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C9H7NO
CH$EXACT_MASS: 145.05276
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N
CH$LINK: KEGG C08493
CH$LINK: PUBCHEM CID:10256
CH$LINK: COMPTOX DTXSID5060069

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$SPLASH: splash10-00kf-9100000000-22b52274e9bec85c9488
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.024 44.634 3
  41.039 50.234 4
  51.024 85.476 7
  63.023 137.434 12
  64.031 41.876 3
  65.040 3753.188 374
  77.038 21.714 1
  78.036 46.960 3
  89.041 961.519 95
  90.048 1968.360 195
  91.056 10000.000 999
  116.052 72.207 6
  117.060 2657.338 264
  118.069 397.739 38
//