ACCESSION: MSBNK-RIKEN_ReSpect-PS062501
RECORD_TITLE: 4-Oxobutanoic acid, Succinaldehydic acid, Succinic semialdehyde monomer, 4-Oxobutyric acid, Succinic Semialdehyde solution , 4-Oxobutanoate, Succinate semialdehyde; 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, S1505.
COMMENT: PRIMe compound in-house ID S0007
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$NAME: 4-Oxobutanoic acid
CH$NAME: Succinaldehydic acid
CH$NAME: Succinic semialdehyde monomer
CH$NAME: 4-Oxobutyric acid
CH$NAME: Succinic Semialdehyde solution
CH$NAME: 4-Oxobutanoate
CH$NAME: Succinate semialdehyde
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butanoic acid
CH$FORMULA: C₄H₆O₃
CH$EXACT_MASS: 102.089
CH$SMILES: C(CC(=O)O)C=O
CH$IUPAC: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
CH$LINK: CAS 692-29-5
CH$LINK: KEGG C00232
CH$LINK: PUBCHEM CID:1112
CH$LINK: INCHIKEY UIUJIQZEACWQSV-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 102.1

PK$SPLASH: splash10-03di-9000000000-949ad29f1561fe58cea5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.0 4494.0 53
  43.0 13224.0 157
  59.0 10677.0 126
  60.0 84375.0 999
  102.0 10864.0 129
//