MassBank Record: PS028902

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(2S,3R)-2-Amino-3-hydroxybutyric acid, L-2-Amino-3-hydroxybutyric acid, Thr, beta-Methylserine, (2S,3R)-2-Amino-3-hydroxybutanoic Acid, L-Threonine; LC-ESI-QQ; MS2

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

ACCESSION: PS028902
RECORD_TITLE: (2S,3R)-2-Amino-3-hydroxybutyric acid, L-2-Amino-3-hydroxybutyric acid, Thr, beta-Methylserine, (2S,3R)-2-Amino-3-hydroxybutanoic Acid, L-Threonine; 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 289
COMMENT: Source compound SIGMA, T8625.
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$NAME: Thr
CH$NAME: L-Threonine
CH$NAME: (2S,3R)-2-Amino-3-hydroxybutyric acid
CH$NAME: L-2-Amino-3-hydroxybutyric acid
CH$NAME: beta-Methylserine
CH$NAME: (2S,3R)-2-Amino-3-hydroxybutanoic Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.1200000000000045474735088646411895751953125
CH$SMILES: CC(C(C(=O)O)N)O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
CH$LINK: CAS 72-19-5
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N
CH$LINK: KEGG C00188
CH$LINK: PUBCHEM CID:6288

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 120.08

PK$SPLASH: splash10-05fr-9100000000-23bd443fd3b392907235
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0 26935.0 263
  56.0 102129.0 998
  57.0 6914.0 68
  73.0 38224.0 373
  74.0 102250.0 999
  84.0 9323.0 91
  101.0 3972.0 39
  102.0 14497.0 142
  118.0 4137.0 40
  119.0 7820.0 76
  120.0 21456.0 210
//