MassBank Record: PB000534

Home Search Record Index Data Privacy Imprint

1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+

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

ACCESSION: PB000534
RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000i-9400000000-e6d639428c5314b4e1c2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.039 1087.384 107
  89.038 10000.000 999
  90.046 2777.229 276
  104.050 4822.129 481
  116.050 1548.918 153
//