MassBank Record: PS061803

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(3R,4R)-3-Amino-4-hydroxypentanoic acid, L-beta-homothreonine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS061803
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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID T0140
COMMENT: Source compound Peptech, BL742.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

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$EXACT_MASS: 133.14699999999999135980033315718173980712890625
CH$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$LINK: INCHIKEY NIVRJEWVLMOZNV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5706676

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 134.14

PK$SPLASH: splash10-0ab9-9000000000-189a5adbb313af77d45a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  28.0 3417.0 48
  43.0 7891.0 112
  55.0 21752.0 308
  56.0 70517.0 999
  57.0 6412.0 91
  69.0 2133.0 30
  70.0 8191.0 116
  73.0 15393.0 218
  74.0 52332.0 741
  98.0 2680.0 38
  133.0 4278.0 61
//