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MassBank Record: MSBNK-RIKEN_ReSpect-PS109002

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

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS109002
RECORD_TITLE: 1-Methoxy-3-formylindole, 3-Formyl-1-methoxyindole, 1-Methoxy-3-carbaldehyde, 1-methoxyindole-3-carbaldehyde; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Nakabayashi_Chiba_Univ, -.
COMMENT: PRIMe compound in-house ID R0007
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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$LINK: PUBCHEM CID:398554
CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 176.18

PK$SPLASH: splash10-0059-0900000000-a16bc3240d719252acc7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  105.0 3589.0 63
  115.0 2702.0 47
  116.0 13698.0 240
  117.0 9476.0 166
  132.0 7811.0 137
  133.0 42399.0 742
  144.0 2226.0 39
  145.0 2476.0 43
  147.0 3449.0 60
  148.0 6900.0 121
  160.0 5129.0 90
  161.0 29048.0 509
  174.0 2565.0 45
  175.0 7334.0 128
  176.0 57050.0 999
  177.0 1780.0 31
//

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