ACCESSION: MSBNK-IPB_Halle-PB000405
RECORD_TITLE: Threonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 250
COMMENT: CONFIDENCE confident structure

CH$NAME: Threonine
CH$NAME: 2-amino-3-hydroxybutanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$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: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N
CH$LINK: KEGG C00188
CH$LINK: PUBCHEM CID:205

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-9000000000-077d5904642b539dd681
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  46.030 104.227 9
  56.051 8738.873 872
  57.034 838.678 82
  58.067 65.827 5
  74.061 10000.000 999
  84.045 935.779 92
  102.056 1393.856 138
  120.067 274.903 26
//