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MassBank Record: KO004090

L-Threonine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004090
RECORD_TITLE: L-Threonine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T010

CH$NAME: Thr
CH$NAME: 2-Amino-3-hydroxybutyric acid
CH$NAME: L-Threonine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.05824
CH$SMILES: C[C@H](O)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
CH$LINK: CAS 72-19-5
CH$LINK: CHEBI 16857
CH$LINK: CHEMPDB THR
CH$LINK: KEGG C00188
CH$LINK: NIKKAJI J21.883I
CH$LINK: PUBCHEM SID:3488
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N
CH$LINK: COMPTOX DTXSID10183151

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 120
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-105c4ce290165725b91e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  28.700 14851.5 17
  42.200 14851.5 17
  45.000 34653.5 39
  56.200 886139.5 999
  57.200 227723.0 257
  58.500 24752.5 28
  69.300 74257.5 84
  70.100 133663.5 151
  74.000 153465.5 173
//

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