ACCESSION: MSBNK-RIKEN_ReSpect-PT102890
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: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2S,3R)-2-Amino-3-hydroxybutyric acid
CH$NAME: L-2-Amino-3-hydroxybutyric acid
CH$NAME: Thr
CH$NAME: beta-Methylserine
CH$NAME: (2S,3R)-2-Amino-3-hydroxybutanoic Acid
CH$NAME: (2S,3R)-2-amino-3-hydroxybutanoic acid
CH$NAME: L-Threonine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.12
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 120.06604

PK$SPLASH: splash10-00di-9400000000-c73aeffbd76d76ccd312
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.0511 27.39 90
  74.061 303.6 999
  84.0457 30.53 100
  102.0565 103.8 342
  120.066 71.07 234
//