MassBank Record: KO001896



 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) \n

ACCESSION: KO001896
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: 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 NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 118 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-9100000000-9008bb1dfd2806e9f87d PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 45.200 39604.0 3 56.400 89109.0 8 72.200 94059.5 8 74.200 11698031.5 999 117.900 1534655.0 131 //