ACCESSION: MSBNK-RIKEN_ReSpect-PS008201
RECORD_TITLE: Lithum Acetoacetate, 3-Keto-n-butyric Acid Lithium Salt, Acetoacetic acid lithium salt, 3-oxobutyric acid; 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, A8509.
COMMENT: PRIMe compound in-house ID 82
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$NAME: Lithum Acetoacetate
CH$NAME: 3-Keto-n-butyric Acid Lithium Salt
CH$NAME: Acetoacetic acid lithium salt
CH$NAME: 3-oxobutyric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butyric acid
CH$FORMULA: C₄H₆O₃
CH$EXACT_MASS: 102.089
CH$SMILES: CC(=O)CC(=O)O
CH$IUPAC: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
CH$LINK: CAS 541-50-4
CH$LINK: KEGG C00164
CH$LINK: PUBCHEM CID:96
CH$LINK: INCHIKEY WDJHALXBUFZDSR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00202441

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 102.12

PK$SPLASH: splash10-03di-9100000000-5f219f056d504de1f749
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.0 4363.0 34
  59.0 14027.0 108
  60.0 130011.0 999
  61.0 4016.0 31
  101.0 5100.0 39
  102.0 14395.0 111
//