MassBank Record: KO004087

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L-Threonine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO004087
RECORD_TITLE: L-Threonine; LC-ESI-QQ; MS2; CE:10 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: 119.0582399999999978490450303070247173309326171875
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: COMPTOX DTXSID10183151
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N
CH$LINK: KEGG C00188
CH$LINK: NIKKAJI J21.883I
CH$LINK: PUBCHEM SID:3488

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 10 V

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

PK$SPLASH: splash10-00di-3900000000-d9908410672ae3d39c18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  54.800 54455.5 2
  56.400 311881.5 10
  60.200 34653.5 1
  61.000 29703.0 1
  68.600 519802.5 16
  70.200 945545.5 29
  70.900 14851.5 1
  74.000 10099020.0 310
  84.300 331683.5 10
  85.200 1762378.0 54
  88.100 797030.5 24
  102.100 9000009.0 276
  102.900 2846537.5 87
  120.200 32529735.5 999
//