ACCESSION: MSBNK-IPB_Halle-PB000502
RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:30 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: 273
COMMENT: CONFIDENCE confident structure

CH$NAME: 5-methoxyindole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; indole
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.06333
CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O
CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
CH$LINK: INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:82758
CH$LINK: COMPTOX DTXSID70147471

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00lr-0900000000-f6bc8aa3893b00980792
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.038 50.300 4
  78.044 28.872 1
  79.040 76.085 6
  89.038 94.788 8
  91.053 235.337 22
  93.069 39.041 2
  104.049 245.687 23
  105.058 2555.112 254
  106.060 48.484 3
  116.049 1142.183 113
  117.058 3964.954 395
  118.064 325.586 31
  120.081 62.648 5
  121.064 712.184 70
  132.043 577.629 56
  133.051 10000.000 999
  134.058 512.076 50
  144.054 280.734 27
  147.067 445.796 43
  148.075 2761.576 275
  149.078 34.502 2
  161.045 45.760 3
  176.071 57.745 4
//