ACCESSION: MSBNK-ACES_SU-AS000058
RECORD_TITLE: N-Lauroylethanolamine; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: N-Lauroylethanolamine
CH$NAME: N-(2-hydroxyethyl)dodecanamide
CH$COMPOUND_CLASS: Ethanolamines; Surfactants; Antistatic agents
CH$FORMULA: C₁₄H₂₉NO₂
CH$EXACT_MASS: 243.2198
CH$SMILES: O=C(NCCO)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.755200
AC$CHROMATOGRAPHY: UOA_RTI 772.5400
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 242.21313
MS$FOCUSED_ION: PRECURSOR_M/Z 242.2125
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0006-0090000000-dc8f459a3f5f854ef885
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.00934 56961 8
  84.04567 62140 8
  181.15918 174723 23
  183.17558 172408 23
  194.19133 45269 6
  198.187 357627 47
  199.16925 103704 14
  199.17189 99492 13
  199.18962 46321 6
  212.20184 290422 38
  213.20543 50880 7
  213.98999 100530 13
  222.18668 150435 20
  224.2023 115173 15
  240.19649 2230044 294
  241.20015 325409 43
  241.21271 38392 5
  242.21313 7569138 999
  243.21573 1051235 139
  244.21996 55258 7
//