ACCESSION: MSBNK-Eawag-EQ01143254
RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 60%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$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 12.151 min

MS$FOCUSED_ION: BASE_PEAK 327.2653
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2653
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$SPLASH: splash10-0002-0900000000-151b420e0b48d6967d5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0299 C2H4NO- 1 58.0298 0.83
  97.0772 C5H9N2- 1 97.0771 0.75
  99.0929 C5H11N2- 1 99.0928 1.17
  128.0718 C6H10NO2- 1 128.0717 0.93
  145.0982 C6H13N2O2- 1 145.0983 -0.41
  198.1864 C12H24NO- 1 198.1863 0.26
  254.2491 C16H32NO- 1 254.2489 0.6
  279.2441 C17H31N2O- 1 279.2442 -0.28
  281.2607 C17H33N2O- 1 281.2598 2.89
  283.2757 C17H35N2O- 1 283.2755 0.85
  327.2654 C18H35N2O3- 1 327.2653 0.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0299 33338.3 11
  97.0772 65297.3 21
  99.0929 21541.6 7
  128.0718 94126 31
  145.0982 3021293.5 999
  198.1864 306124.9 101
  254.2491 38570.7 12
  279.2441 67891.5 22
  281.2607 40770.5 13
  283.2757 142982.9 47
  327.2654 266696.5 88
//