MassBank Record: PT206180

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

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

ACCESSION: PT206180
RECORD_TITLE: (3R,4R)-3-Amino-4-hydroxypentanoic acid, (3R,4R)-3-amino-4-hydroxypentanoic acid, L-beta-homothreonine; 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$NAME: (3R,4R)-3-Amino-4-hydroxypentanoic acid
CH$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

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 132.06609

PK$SPLASH: splash10-001i-2900000000-f9850a020ba79ac3e7e6
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  71.0513 13.09 115
  86.0615 24.72 217
  114.0553 19.79 174
  132.0661 113.9 999
//