ACCESSION: MSBNK-IPB_Halle-PB000503
RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0api-1900000000-1abf95fd39705a129736
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  52.034 23.051 1
  62.929 22.428 1
  63.021 27.723 1
  64.929 26.789 1
  65.039 251.378 24
  76.030 57.004 4
  77.038 437.031 42
  78.046 904.900 89
  79.041 1500.171 149
  80.046 36.757 2
  89.038 1339.439 132
  90.045 530.168 52
  91.053 1274.336 126
  93.068 47.659 3
  95.048 57.627 4
  103.054 34.265 2
  104.050 4776.189 476
  105.058 10000.000 999
  106.052 301.218 29
  116.049 1661.527 165
  117.058 6151.139 614
  118.063 283.774 27
  120.081 26.789 1
  121.064 1036.352 102
  132.043 2015.388 200
  133.050 6436.470 642
  134.058 462.885 45
  144.054 234.558 22
  147.067 227.082 21
  148.075 215.245 20
  160.043 34.888 2
//