MassBank Record: PB000531

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

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

ACCESSION: PB000531
RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 280
COMMENT: CONFIDENCE confident structure

CH$NAME: 1-methoxyindole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: CON1C=C(C2=CC=CC=C21)C=O
CH$IUPAC: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:398554
CH$LINK: COMPTOX DTXSID50327976

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

MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-9ba1a14e0bf669985c32
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  116.050 1025.201 101
  117.057 465.203 45
  133.051 3483.606 347
  145.053 324.764 31
  148.075 2090.779 208
  161.047 3568.028 355
  176.067 10000.000 999
//