ACCESSION: MSBNK-Eawag-EQ01143205
RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11432

CH$NAME: Lauroyl Lysine
CH$NAME: N6-Dodecanoyllysine
CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₆N₂O₃
CH$EXACT_MASS: 328.2726
CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N
CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)
CH$LINK: CAS 52315-75-0
CH$LINK: PUBCHEM CID:11313447
CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9488414

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min

MS$FOCUSED_ION: BASE_PEAK 329.2798
MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799
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 3.11.0.1

PK$SPLASH: splash10-001i-9000000000-e421cff78c30752d9bdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.83
  56.0495 C3H6N+ 1 56.0495 0.18
  57.0699 C4H9+ 1 57.0699 0
  67.0543 C5H7+ 1 67.0542 0.4
  69.0698 C5H9+ 1 69.0699 -0.58
  71.0855 C5H11+ 1 71.0855 -0.23
  81.0698 C6H9+ 1 81.0699 -0.88
  83.0857 C6H11+ 1 83.0855 1.63
  84.0808 C5H10N+ 1 84.0808 -0.03
  85.0647 C5H9O+ 1 85.0648 -1.19
  85.1013 C6H13+ 1 85.1012 1.76
  95.0854 C7H11+ 1 95.0855 -1.33
  109.101 C8H13+ 1 109.1012 -1.45
  112.0754 C6H10NO+ 1 112.0757 -2.28
  130.0862 C6H12NO2+ 1 130.0863 -0.66
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0542 604205.9 13
  56.0495 1283720.1 28
  57.0699 3295938 73
  67.0543 900382.3 20
  69.0698 113481.7 2
  71.0855 820279.9 18
  81.0698 366258.8 8
  83.0857 127644.7 2
  84.0808 44931412 999
  85.0647 200308.7 4
  85.1013 231853.7 5
  95.0854 620076 13
  109.101 217371.8 4
  112.0754 229854.3 5
  130.0862 1347977.4 29
//