ACCESSION: MSBNK-Athens_Univ-AU284602
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2846

CH$NAME: Lauryl diethanolamide
CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₃NO₃
CH$EXACT_MASS: 287.2460439
CH$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$LINK: PUBCHEM CID:8430
CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8123
CH$LINK: COMPTOX DTXSID5025491

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.694 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 288.2527
MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0090000000-6b47d650221edb33b5a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.1608 C12H21+ 1 165.1638 -17.73
  183.1727 C12H23O+ 1 183.1743 -8.79
  227.1996 C14H27O2+ 1 227.2006 -4.08
  228.2025 C13[13]CH27O2+ 1 228.2045 -8.48
  229.2052 C12[13]C2H27O2+ 1 229.2078 -11.28
  230.2457 C14H32NO+ 1 230.2478 -9.42
  270.242 C16H32NO2+ 1 270.2428 -2.64
  271.2452 C15[13]CH32NO2+ 1 271.2467 -5.29
  272.2462 C14[13]C2H32NO2+ 1 272.25 -13.88
  288.2526 C16H34NO3+ 1 288.2533 -2.65
  289.2552 C15[13]CH34NO3+ 1 289.2572 -7.02
  290.2599 C14[13]C2H34NO3+ 1 290.2606 -2.42
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  165.1608 588 6
  183.1727 2604 30
  227.1996 84684 999
  228.2025 15588 183
  229.2052 1504 17
  230.2457 1224 14
  270.242 17868 210
  271.2452 3908 46
  272.2462 504 5
  288.2526 26460 312
  289.2552 5392 63
  290.2599 604 7
//