ACCESSION: MSBNK-RIKEN_ReSpect-PS061802
RECORD_TITLE: (3R,4R)-3-Amino-4-hydroxypentanoic acid, L-beta-homothreonine; 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 Peptech, BL742.
COMMENT: PRIMe compound in-house ID T0140
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$NAME: (3R,4R)-3-Amino-4-hydroxypentanoic acid
CH$NAME: L-beta-homothreonine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine
CH$FORMULA: C₅H₁₁NO₃
CH$EXACT_MASS: 133.147
CH$SMILES: CC(C(CC(=O)O)N)O
CH$IUPAC: InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)
CH$LINK: CAS 192003-00-2
CH$LINK: PUBCHEM CID:5706676
CH$LINK: INCHIKEY NIVRJEWVLMOZNV-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 134.14

PK$SPLASH: splash10-00di-9100000000-ab31d17da83696c7aa80
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0 16321.0 91
  55.0 24153.0 134
  56.0 63802.0 355
  70.0 25278.0 141
  73.0 34412.0 191
  74.0 179582.0 999
  97.0 7500.0 42
  98.0 26748.0 149
  116.0 15501.0 86
  133.0 12670.0 70
  134.0 34801.0 194
//