ACCESSION: MSBNK-UFZ-WANA0312155BE0PH
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 12.827 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 29690576
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$SPLASH: splash10-0a4r-9710000000-1720bc1e78c2810bed05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.61
  69.0696 C5H9+ 1 69.0699 -3.5
  70.0649 C4H8N+ 1 70.0651 -3.25
  71.0853 C5H11+ 1 71.0855 -3.41
  73.0281 C3H5O2+ 1 73.0284 -3.73
  81.0698 C6H9+ 1 81.0699 -1.49
  83.0854 C6H11+ 1 83.0855 -1.06
  85.1011 C6H13+ 1 85.1012 -1.46
  88.0755 C4H10NO+ 1 88.0757 -1.62
  95.0854 C7H11+ 1 95.0855 -1.3
  97.1011 C7H13+ 1 97.1012 -0.52
  106.0861 C4H12NO2+ 1 106.0863 -1.52
  109.101 C8H13+ 1 109.1012 -1.83
  123.1166 C9H15+ 1 123.1168 -1.76
  135.0223 C11H3+ 1 135.0229 -4.4
  226.2162 C14H28NO+ 1 226.2165 -1.59
  227.2003 C14H27O2+ 1 227.2006 -1.08
  270.2424 C16H32NO2+ 1 270.2428 -1.35
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.054 49831.3 18
  69.0696 18904.6 6
  70.0649 702476.1 258
  71.0853 197460.3 72
  73.0281 13650.2 5
  81.0698 66022.4 24
  83.0854 34582.3 12
  85.1011 77330.3 28
  88.0755 2231624.2 822
  95.0854 179762.5 66
  97.1011 21998.7 8
  106.0861 2711946 999
  109.101 75874.4 27
  123.1166 11672 4
  135.0223 12647.6 4
  226.2162 33859 12
  227.2003 476734.3 175
  270.2424 107701.7 39
//