ACCESSION: MSBNK-IPB_Halle-PB000504
RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ufr-5900000000-26df29ec1f047d619ef9
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.024 123.941 11
  52.031 191.383 18
  53.039 17.306 0
  62.930 25.450 1
  63.023 274.095 26
  64.027 19.596 0
  65.038 627.593 61
  66.044 23.668 1
  76.030 116.560 10
  77.038 1120.556 111
  78.045 2755.453 274
  79.041 2822.640 281
  80.048 62.098 5
  89.038 2183.850 217
  90.045 1633.370 162
  91.053 987.962 97
  95.049 142.774 13
  96.046 50.391 4
  104.050 10000.000 999
  105.057 4946.174 493
  106.049 218.869 20
  115.044 35.121 2
  116.049 485.837 47
  117.058 2746.291 273
  118.063 102.817 9
  121.065 242.791 23
  132.043 848.752 83
  133.050 967.093 95
  134.059 80.930 7
  144.055 49.882 3
//