ACCESSION: MSBNK-RIKEN_ReSpect-PS064004
RECORD_TITLE: O-Succinylhomoserine, O-Succinyl-L-homoserine, (2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic 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, S7129.
COMMENT: PRIMe compound in-house ID S0027
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$NAME: O-Succinylhomoserine
CH$NAME: O-Succinyl-L-homoserine
CH$NAME: (2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Serine
CH$FORMULA: C₈H₁₃NO₆
CH$EXACT_MASS: 219.193
CH$SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
CH$IUPAC: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
CH$LINK: CAS 1492-23-5
CH$LINK: KEGG C01118
CH$LINK: PUBCHEM CID:439406
CH$LINK: INCHIKEY GNISQJGXJIDKDJ-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 220.24

PK$SPLASH: splash10-0kmi-9200000000-edb52677ceb37d6ba378
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  28.0 2348.0 39
  43.0 2020.0 34
  44.0 6645.0 111
  54.0 4439.0 74
  55.0 30837.0 514
  56.0 59899.0 999
  72.0 4971.0 83
  73.0 34956.0 583
  74.0 57828.0 964
  83.0 1970.0 33
  84.0 6485.0 108
  100.0 4851.0 81
  101.0 28407.0 474
  102.0 22405.0 374
  120.0 3290.0 55
  220.0 2553.0 43
//