ACCESSION: MSBNK-IPB_Halle-PB000530
RECORD_TITLE: 4-methoxy-1H-indole-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: 279
COMMENT: CONFIDENCE structure hypothesis

CH$NAME: 4-methoxy-1H-indole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.06333
CH$SMILES: COC1=CC=CC2=C1C(=CN2)C=O
CH$IUPAC: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
CH$LINK: INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:146229
CH$LINK: COMPTOX DTXSID50238250

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$SPLASH: splash10-0udi-1900000000-9c593231fcc45b70e2db
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.038 737.899 72
  78.037 722.115 71
  89.038 1157.927 114
  91.054 316.994 30
  103.043 512.539 50
  104.050 10000.000 999
  105.057 663.802 65
  114.034 273.588 26
  117.057 584.006 57
  131.035 635.742 62
  132.043 1043.932 103
  160.039 2311.470 230
//