MassBank Record: PB000532

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1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB000532
RECORD_TITLE: 1-methoxyindole-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: 280
COMMENT: CONFIDENCE confident structure

CH$NAME: 1-methoxyindole-3-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: CON1C=C(C2=CC=CC=C21)C=O
CH$IUPAC: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:398554
CH$LINK: COMPTOX DTXSID50327976

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$SPLASH: splash10-0159-0900000000-d0356d0c35638bfff423
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  89.038 747.491 73
  90.046 415.558 40
  91.053 336.025 32
  104.050 3418.795 340
  105.057 5460.073 545
  116.050 5385.051 537
  117.057 5728.998 571
  118.065 183.515 17
  132.044 1039.499 102
  133.051 10000.000 999
  144.044 2224.740 221
  145.052 2832.365 282
  148.074 737.523 72
  159.031 265.200 25
  160.041 332.142 32
  161.048 3107.113 309
  176.070 443.521 43
//