MassBank Record: KO004103

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allo-Threonine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO004103
RECORD_TITLE: allo-Threonine; LC-ESI-QQ; MS2; CE:20 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: COMPTOX DTXSID2046412
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
CH$LINK: KEGG C05519
CH$LINK: NIKKAJI J1.327G
CH$LINK: PUBCHEM SID:7864

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 20 V

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

PK$SPLASH: splash10-0kn9-9200000000-063cffd047551fca9ee6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  46.1 89109.0 11.0
  56.1 4975250.0 632.0
  57.1 524753.0 67.0
  57.9 94059.5 12.0
  60.1 727724.0 92.0
  61.3 44554.5 6.0
  69.0 59406.0 8.0
  74.0 7861390.0 999.0
  84.2 4059410.0 516.0
  85.1 148515.0 19.0
  88.2 198020.0 25.0
  102.1 4643570.0 590.0
  102.8 138614.0 18.0
  120.1 410892.0 52.0
//