ACCESSION: MSBNK-UFZ-WANA031211C9CFPH
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0a4r-8930000000-81b56f75234fa0a8c798
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.73
  69.0697 C5H9+ 1 69.0699 -3.28
  70.0649 C4H8N+ 1 70.0651 -3.58
  71.0853 C5H11+ 1 71.0855 -3.3
  81.0697 C6H9+ 1 81.0699 -2.34
  83.0854 C6H11+ 1 83.0855 -1.15
  85.1011 C6H13+ 1 85.1012 -1.28
  88.0755 C4H10NO+ 1 88.0757 -1.79
  95.0854 C7H11+ 1 95.0855 -1.38
  97.101 C7H13+ 1 97.1012 -1.46
  106.0861 C4H12NO2+ 1 106.0863 -1.66
  109.101 C8H13+ 1 109.1012 -2.04
  123.1167 C9H15+ 1 123.1168 -1.2
  135.0224 C11H3+ 1 135.0229 -4.06
  165.1637 C12H21+ 1 165.1638 -0.23
  227.2003 C14H27O2+ 1 227.2006 -1.28
  270.2425 C16H32NO2+ 1 270.2428 -1.01
  288.253 C16H34NO3+ 1 288.2533 -1.15
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.054 17048.9 5
  69.0697 4025.4 1
  70.0649 243826.3 78
  71.0853 36792.4 11
  81.0697 19224.4 6
  83.0854 18179.7 5
  85.1011 32735 10
  88.0755 2451535 793
  95.0854 87442.9 28
  97.101 9926.6 3
  106.0861 3087979.5 999
  109.101 42535.1 13
  123.1167 9278.3 3
  135.0224 10860.6 3
  165.1637 4279.3 1
  227.2003 1200386.1 388
  270.2425 105825 34
  288.253 58402.1 18
//