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MassBank Record: PS009102

Indole-3-aldehyde, beta-Indolylaldehyde, 3-Formylindole, 1H-indole-3-carbaldehyde, Indole-3-carboxaldehyde , Indole-3-carboxyaldehyde; LC-ESI-QQ; MS2

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

ACCESSION: PS009102
RECORD_TITLE: Indole-3-aldehyde, beta-Indolylaldehyde, 3-Formylindole, 1H-indole-3-carbaldehyde, Indole-3-carboxaldehyde , Indole-3-carboxyaldehyde; 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 Aldrich, 129445.
COMMENT: PRIMe compound in-house ID 91
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$NAME: Indole-3-aldehyde
CH$NAME: beta-Indolylaldehyde
CH$NAME: 3-Formylindole
CH$NAME: 1H-indole-3-carbaldehyde
CH$NAME: Indole-3-carboxaldehyde
CH$NAME: Indole-3-carboxyaldehyde
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C9H7NO
CH$EXACT_MASS: 145.161
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
CH$LINK: CAS 487-89-8
CH$LINK: KEGG C08493
CH$LINK: PUBCHEM CID:10256
CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060069

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 146.12

PK$SPLASH: splash10-014i-0900000000-b36198290d6046d6c51e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0 31226.0 62
  117.0 66068.0 130
  118.0 506939.0 999
  145.0 75351.0 148
  146.0 167112.0 329
//

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