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MassBank Record: MT000105

Threonine; LC-ESI-IT; MS2; m/z: 120.1; [M+H]+

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

ACCESSION: MT000105
RECORD_TITLE: Threonine; LC-ESI-IT; MS2; m/z: 120.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Threonine
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.05824
CH$SMILES: CC(O)C(N)C(O)=O
CH$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$LINK: CAS 72-19-5
CH$LINK: HMDB HMDB00167
CH$LINK: KEGG C00188
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
CH$LINK: COMPTOX DTXSID2046412

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 120.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0uk9-8900000000-e59e2e20d32307b6ebea
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.2 0.9 9
  63.2 0.2 2
  74.1 91.4 913
  75.1 0.7 7
  76.2 0.2 2
  83.3 0.2 2
  84.1 0.2 2
  91.1 0.2 2
  93.1 0.3 3
  101.2 0.4 4
  102.1 100.0 999
  103.0 0.9 9
  120.2 0.2 2
//

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