ACCESSION: MSBNK-UFZ-WANA0312237762PH
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Lauryl diethanolamide
CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₃NO₃
CH$EXACT_MASS: 287.246043916
CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO
CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3
CH$LINK: CAS 120-40-1
CH$LINK: CHEBI 143726
CH$LINK: PUBCHEM CID:8430
CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8123
CH$LINK: COMPTOX DTXSID5025491

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.955 min

MS$FOCUSED_ION: BASE_PEAK 288.2538
MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4500156.5
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 3.11.2

PK$SPLASH: splash10-0abi-9200000000-3eb88eb3525fbfa520c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.57
  57.0698 C4H9+ 1 57.0699 -0.99
  67.0543 C5H7+ 1 67.0542 0.94
  69.0699 C5H9+ 1 69.0699 -0.3
  70.0652 C4H8N+ 1 70.0651 1.42
  71.0856 C5H11+ 1 71.0855 1.09
  81.07 C6H9+ 1 81.0699 1.85
  88.0759 C4H10NO+ 1 88.0757 2.8
  95.0858 C7H11+ 1 95.0855 2.87
  106.0866 C4H12NO2+ 1 106.0863 2.93
  109.1013 C8H13+ 1 109.1012 1.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0542 3533.5 35
  57.0698 34508.2 344
  67.0543 4876.9 48
  69.0699 1311.2 13
  70.0652 73014.9 728
  71.0856 8626.8 86
  81.07 5192.3 51
  88.0759 100078 999
  95.0858 7181.6 71
  106.0866 72646.2 725
  109.1013 1320.8 13
//