ACCESSION: MSBNK-Antwerp_Univ-METOX_P100301_EF88
RECORD_TITLE: L-Lysine standard; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1003

CH$NAME: L-Lysine standard
CH$NAME: Lysine
CH$NAME: (2S)-2,6-diaminohexanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₄N₂O₂
CH$EXACT_MASS: 146.1055
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$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-982
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 147.1134
MS$FOCUSED_ION: PRECURSOR_M/Z 147.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 364902
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 3.4.0

PK$SPLASH: splash10-001i-9000000000-cb5b156a9b7a92af00ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0389 C3H5+ 1 41.0386 6.71
  42.033 C2H4N+ 1 42.0338 -18.96
  43.0413 C2H5N+ 1 43.0417 -7.15
  46.0281 CH4NO+ 1 46.0287 -13.26
  55.0543 C4H7+ 1 55.0542 1.67
  56.0495 C3H6N+ 1 56.0495 0.86
  57.0695 C4H9+ 1 57.0699 -5.81
  65.0371 C5H5+ 1 65.0386 -22.96
  67.0532 C5H7+ 1 67.0542 -15.21
  69.0561 C4H7N+ 1 69.0573 -17.26
  82.0656 C5H8N+ 1 82.0651 6.11
  84.0804 C5H10N+ 1 84.0808 -4.17
  94.0664 C6H8N+ 1 94.0651 13.31
  130.0854 C6H12NO2+ 1 130.0863 -6.63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.0389 482.9 13
  42.033 417.9 11
  43.0413 119.2 3
  46.0281 218.2 5
  55.0543 962.3 26
  56.0495 8148.7 221
  57.0695 420.8 11
  65.0371 261.1 7
  67.0532 2345.5 63
  69.0561 613.3 16
  82.0656 247 6
  84.0804 36823.9 999
  94.0664 75.5 2
  130.0854 419.2 11
//