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MassBank Record: KO004089

L-Threonine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO004089
RECORD_TITLE: L-Threonine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0ab9-9000000000-eaa990f46fd8a493c097
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.900 143564.5 46
  44.800 24752.5 8
  45.900 94059.5 30
  56.300 3123765.5 999
  57.200 599010.5 192
  69.200 163366.5 52
  70.000 391089.5 125
  74.100 1747526.5 559
  75.200 44554.5 14
  84.100 89109.0 28
  84.800 79208.0 25
  88.000 84158.5 27
//

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