ACCESSION: MSBNK-RIKEN_ReSpect-PS009104
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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 146.12

PK$SPLASH: splash10-0006-9400000000-82e9b3517f83d75f9cc2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0 6273.0 87
  89.0 2458.0 34
  90.0 22094.0 306
  91.0 72099.0 999
  116.0 7871.0 109
  117.0 21651.0 300
  118.0 17319.0 240
//