ACCESSION: MSBNK-BGC_Munich-RP001102
RECORD_TITLE: L-Lysine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 11

CH$NAME: L-Lysine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₄N₂O₂
CH$EXACT_MASS: 146.10553
CH$SMILES: C(CCN)C[C@@H](C(=O)O)N
CH$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$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.563 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 51.0564
MS$FOCUSED_ION: PRECURSOR_M/Z 147.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-001i-9000000000-f2ee6b2268601b41288d
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  67.0536 1470 19
  71.0491 164 2
  74.0228 306 4
  84.0803 74826 999
  85.0649 440 5
  102.0907 142 1
  112.0751 156 2
  130.0861 768 10
//