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MassBank Record: KO004102

allo-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: KO004102
RECORD_TITLE: allo-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 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 10 V

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

PK$SPLASH: splash10-00di-1900000000-3fa8bd5efd825e5ac3fa
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  40.800 14851.5 1
  55.100 64356.5 2
  56.200 450495.5 12
  60.100 1024753.5 28
  61.400 79208.0 2
  74.000 8024760.5 219
  84.000 1386140.0 38
  84.900 257426.0 7
  88.000 381188.5 10
  102.000 20450515.5 559
  103.100 1044555.5 29
  120.200 36574294.0 999
//

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