ACCESSION: MSBNK-RIKEN_ReSpect-PS103301
RECORD_TITLE: ethylmethylketone, methyl ethyl ketone, MeSH, Methylethylketone, Butan-2-one, Oxobutane, Ethyl Methyl Ketone, Methyl acetone, MEK, Meetco, EMK, 2-Butanone; 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 SIGMA-Aldrich, 360473.
COMMENT: PRIMe compound in-house ID N0091
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$NAME: ethylmethylketone
CH$NAME: methyl ethyl ketone
CH$NAME: MeSH
CH$NAME: Methylethylketone
CH$NAME: Butan-2-one
CH$NAME: Oxobutane
CH$NAME: Ethyl Methyl Ketone
CH$NAME: Methyl acetone
CH$NAME: MEK
CH$NAME: Meetco
CH$NAME: EMK
CH$NAME: 2-Butanone
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Butanone
CH$FORMULA: C₄H₈O
CH$EXACT_MASS: 72.107
CH$SMILES: CCC(=O)C
CH$IUPAC: InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
CH$LINK: CAS 78-93-3
CH$LINK: KEGG C02845
CH$LINK: PUBCHEM CID:6569
CH$LINK: INCHIKEY ZWEHNKRNPOVVGH-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 72.92

PK$SPLASH: splash10-00di-9000000000-30f15275abfad6f2019f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
72.0 6770.0 67
73.0 101644.0 999
//