MassBank Record: MSBNK-IPB_Halle-PB000506

3-Formylindole; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+

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ACCESSION: MSBNK-IPB_Halle-PB000506
RECORD_TITLE: 3-Formylindole; LC-ESI-QTOF; MS2; CE:15 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

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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

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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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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PK$SPLASH: splash10-00kb-0900000000-597c804d77e9a7930c9e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  118.069 5563.217 555
  146.062 10000.000 999
//