ACCESSION: MSBNK-Eawag-EQ01143202
RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-001i-9222000000-d0789bde6b3e52b8871f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 0.16
  101.1073 C5H13N2+ 1 101.1073 0.12
  112.0756 C6H10NO+ 1 112.0757 -0.58
  129.1021 C6H13N2O+ 1 129.1022 -0.72
  130.0862 C6H12NO2+ 1 130.0863 -0.19
  147.1129 C6H15N2O2+ 1 147.1128 0.46
  266.2479 C17H32NO+ 1 266.2478 0.38
  329.2801 C18H37N2O3+ 1 329.2799 0.56
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.0808 40604040 999
  101.1073 249231.9 6
  112.0756 190330.9 4
  129.1021 1570253 38
  130.0862 3921352 96
  147.1129 4759490 117
  266.2479 10887431 267
  329.2801 11324581 278
//