ACCESSION: MSBNK-MetaboLights-ML004701
RECORD_TITLE: L-lysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 47

CH$NAME: L-lysine
CH$NAME: (2S)-2,6-diaminohexanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₄N₂O₂
CH$EXACT_MASS: 146.1055
CH$SMILES: NCCCC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
CH$LINK: CAS 56-87-1
CH$LINK: CHEBI 18019
CH$LINK: KEGG C00047
CH$LINK: PUBCHEM CID:5962
CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N
CH$LINK: CHEMSPIDER 5747
CH$LINK: COMPTOX DTXSID6023232

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 147.1132
MS$FOCUSED_ION: PRECURSOR_M/Z 147.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-001i-9300000000-6fee0965bd2d3966d3ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0806 C5H10N+ 1 84.0808 -1.85
  85.0645 C5H9O+ 1 85.0648 -3.66
  95.0487 C6H7O+ 1 95.0491 -4.96
  101.1069 C5H13N2+ 1 101.1073 -3.91
  102.0909 C5H12NO+ 1 102.0913 -4.61
  112.0756 C6H10NO+ 1 112.0757 -1.07
  129.1022 C6H13N2O+ 1 129.1022 -0.62
  130.0861 C6H12NO2+ 1 130.0863 -1.04
  147.1124 C6H15N2O2+ 1 147.1128 -2.41
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  84.0806 1076439.4 999
  85.0645 6268 5
  95.0487 2089 1
  101.1069 1932.4 1
  102.0909 5605.5 5
  112.0756 7548.1 7
  129.1022 12641.2 11
  130.0861 406694.1 377
  147.1124 40197.7 37
//