ACCESSION: MSBNK-Antwerp_Univ-METOX_P100301_FB57
RECORD_TITLE: L-Lysine standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-979
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 147.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58434
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$SPLASH: splash10-0a4i-9000000000-b2b4e27aaa361f351db3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.039 C3H5+ 1 41.0386 9.63
  42.0343 C2H4N+ 1 42.0338 12.24
  55.0539 C4H7+ 1 55.0542 -6
  56.0494 C3H6N+ 1 56.0495 -0.86
  68.0498 C4H6N+ 1 68.0495 5.16
  69.0566 C4H7N+ 1 69.0573 -10.33
  80.0476 C5H6N+ 1 80.0495 -24.03
  84.0802 C5H10N+ 1 84.0808 -6.92
  92.0018 C4N2O+ 1 92.0005 14.23
  103.0526 C3H7N2O2+ 1 103.0502 23.01
  106.0732 C3H10N2O2+ 1 106.0737 -4.59
  119.0017 C6HNO2+ 1 119.0002 12.61
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.039 461 139
  42.0343 116 35
  55.0539 399 120
  56.0494 3297.9 999
  68.0498 344.9 104
  69.0566 362.6 109
  80.0476 4.1 1
  84.0802 1437.2 435
  92.0018 4 1
  103.0526 70 21
  106.0732 7.1 2
  119.0017 15.1 4
//