ACCESSION: MSBNK-IPB_Halle-PB000533
RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0uy3-4900000000-8fc57bab085f33de16c3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.038 5562.929 555
  90.046 4608.246 459
  104.049 10000.000 999
  105.057 1506.874 149
  116.050 2835.599 282
  117.057 4615.841 460
  132.043 1020.142 101
  144.045 1642.488 163
//