ACCESSION: MSBNK-IPB_Halle-PB000528
RECORD_TITLE: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03di-0900000000-020c099165a8fbd1056c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  117.058 446.648 43
  120.082 564.882 55
  130.064 323.126 31
  133.051 2679.445 266
  146.060 1108.614 109
  148.075 3087.905 307
  160.039 1550.709 154
  161.047 10000.000 999
  174.054 496.144 48
  176.070 2268.341 225
//