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MassBank Record: PT110900

1-Methoxy-3-formylindole, 3-Formyl-1-methoxyindole, 1-Methoxy-3-carbaldehyde, 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2

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

ACCESSION: PT110900
RECORD_TITLE: 1-Methoxy-3-formylindole, 3-Formyl-1-methoxyindole, 1-Methoxy-3-carbaldehyde, 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2
DATE: 2008.09.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1-Methoxy-3-formylindole
CH$NAME: 3-Formyl-1-methoxyindole
CH$NAME: 1-Methoxy-3-carbaldehyde
CH$NAME: 1-methoxyindole-3-carbaldehyde
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.187
CH$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: CAS 67282-55-7
CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0159-1900000000-2e4effabfe68aa8637b5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  89.0406 344.0 269
  90.0481 326.3 255
  104.0512 671.0 525
  105.0587 520.2 407
  116.0514 611.0 478
  117.0589 764.6 599
  132.0465 129.1 101
  133.0532 1276.0 999
  144.0462 272.4 213
  145.0537 228.3 179
  148.0778 241.5 189
  161.0482 575.9 451
  176.0712 674.0 528
//

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