ACCESSION: MSBNK-IPB_Halle-PB000529
RECORD_TITLE: 4-methoxy-1H-indole-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03di-0900000000-39344e80f4e5c8fe61a7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  89.038 453.057 44
  91.054 376.570 36
  103.049 250.965 24
  104.050 3398.172 338
  105.057 1350.130 134
  116.049 434.241 42
  117.057 1025.854 101
  118.065 525.390 51
  131.035 859.440 84
  132.043 1127.022 111
  133.051 1490.152 148
  143.040 203.558 19
  146.060 419.334 40
  159.031 632.667 62
  160.039 10000.000 999
  161.047 1617.467 160
//