MassBank Record: PS028901

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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: PS028901
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-2900000000-452e4e917ce941012aac
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.0 17312.0 31
  73.0 23942.0 43
  74.0 212004.0 383
  102.0 139130.0 252
  119.0 110872.0 200
  120.0 552460.0 999
//