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MassBank Record: KO004105

allo-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: KO004105
RECORD_TITLE: allo-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 T020

CH$NAME: allo-Threonine
CH$NAME: L-allo-Threonine
CH$NAME: L-Allothreonine
CH$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+/m1/s1
CH$LINK: CAS 28954-12-3
CH$LINK: CHEBI 28718
CH$LINK: CHEMPDB ALO
CH$LINK: KEGG C05519
CH$LINK: NIKKAJI J1.327G
CH$LINK: PUBCHEM SID:7864
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
CH$LINK: COMPTOX DTXSID2046412

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$SPLASH: splash10-0a4i-9000000000-1748dd9a759c98e1c5ee
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  29.000 24752.5 23
  39.000 14851.5 14
  40.900 44554.5 42
  44.000 54455.5 51
  45.000 79208.0 74
  46.000 84158.5 79
  56.100 1064357.5 999
  57.300 188119.0 177
  58.200 19802.0 19
  60.100 143564.5 135
  73.800 84158.5 79
  84.200 39604.0 37
//

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