ACCESSION: MSBNK-IPB_Halle-PB000501
RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-49d68fcd16bd0cadd4ac
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  105.058 36.093 2
  116.050 153.425 14
  117.058 519.952 50
  118.065 74.092 6
  121.064 43.478 3
  133.051 2921.620 291
  134.058 82.549 7
  144.044 212.984 20
  147.067 78.976 6
  148.075 10000.000 999
  149.077 95.533 8
  161.048 41.453 3
  176.070 3147.350 313
  177.077 36.093 2
//