ACCESSION: MSBNK-RIKEN-PR100291
RECORD_TITLE: L-beta-Homothreonine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-beta-Homothreonine
CH$NAME: (3R,4R)-3-Amino-4-hydroxypentanoic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₅H₁₁NO₃
CH$EXACT_MASS: 133.07389
CH$SMILES: CC(O)C(N)CC(O)=O
CH$IUPAC: InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1
CH$LINK: CAS 192003-00-2
CH$LINK: CHEMSPIDER 2042274
CH$LINK: PUBCHEM CID:5706676
CH$LINK: INCHIKEY NIVRJEWVLMOZNV-QWWZWVQMSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 134.08169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9400000000-745713dab4fd6f9893bc
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  70.0663 134.1 128
  74.0607 1049 999
  98.0604 271.9 259
  116.0716 359.7 343
  134.0817 306 291
//