ACCESSION: MSBNK-RIKEN_ReSpect-PS049802
RECORD_TITLE: 3,3-Dimethylacrylaldehyde, 3-methyl-2-butenal, Prenal, 3,3-Dimethylacrolein, 3-Methylcrotonaldehyde, Senecialdehyde; 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, 304077.
COMMENT: PRIMe compound in-house ID H0095
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$NAME: 3,3-Dimethylacrylaldehyde
CH$NAME: 3-methyl-2-butenal
CH$NAME: Prenal
CH$NAME: 3,3-Dimethylacrolein
CH$NAME: 3-Methylcrotonaldehyde
CH$NAME: Senecialdehyde
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Isothiocyanate
CH$FORMULA: C₅H₈O
CH$EXACT_MASS: 84.118
CH$SMILES: CC(=CC=O)C
CH$IUPAC: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
CH$LINK: CAS 107-86-8
CH$LINK: KEGG C07330
CH$LINK: PUBCHEM CID:61020
CH$LINK: INCHIKEY SEPQTYODOKLVSB-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 84.11

PK$SPLASH: splash10-0006-9000000000-91e564ca9ecf49ef899a
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
43.0 184400.0 999
//