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MassBank Record: MSBNK-RIKEN-PR100722

L-beta-Homothreonine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: MSBNK-RIKEN-PR100722
RECORD_TITLE: L-beta-Homothreonine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 132.06609
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//

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