MassBank Record: PT202890

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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, (2S,3R)-2-amino-3-hydroxybutanoic acid, L-Threonine; LC-ESI-QTOF; MS2

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

ACCESSION: PT202890
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, (2S,3R)-2-amino-3-hydroxybutanoic acid, L-Threonine; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

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

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 118.05044

PK$SPLASH: splash10-00xr-9500000000-dd28c7e04ef0ceb1e7bb
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  74.0258 51.39 999
  118.0504 33.7 655
//