ACCESSION: MSBNK-UFZ-WANA0312213166PH
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0a4r-9400000000-2457f30ada17189a2743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.09
  57.0698 C4H9+ 1 57.0699 -1.8
  67.0542 C5H7+ 1 67.0542 -0.2
  69.0698 C5H9+ 1 69.0699 -1.08
  70.0652 C4H8N+ 1 70.0651 0.55
  71.0856 C5H11+ 1 71.0855 0.66
  81.07 C6H9+ 1 81.0699 1.47
  88.0759 C4H10NO+ 1 88.0757 1.93
  95.0858 C7H11+ 1 95.0855 2.47
  106.0865 C4H12NO2+ 1 106.0863 2.21
  109.1015 C8H13+ 1 109.1012 3.06
  227.2011 C14H27O2+ 1 227.2006 2.32
  270.2433 C16H32NO2+ 1 270.2428 2.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0541 6202 29
  57.0698 51933.2 247
  67.0542 7822.7 37
  69.0698 1876.1 8
  70.0652 104067.5 496
  71.0856 19638.6 93
  81.07 6739.5 32
  88.0759 209447.3 999
  95.0858 17068.2 81
  106.0865 205729.4 981
  109.1015 5464.6 26
  227.2011 11964.4 57
  270.2433 4840.8 23
//