ACCESSION: MSBNK-ACES_SU-AS000124
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 POSITIVE
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 18.720700
AC$CHROMATOGRAPHY: UOA_RTI 765.2900
AC$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$FOCUSED_ION: BASE_PEAK 169.07631
MS$FOCUSED_ION: PRECURSOR_M/Z 244.2273
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03dl-9050000000-eb478b1608aedf43d8a5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.05452 362725 20
  57.07014 3088883 169
  62.06032 18224384 999
  67.05446 501005 27
  71.08565 899011 49
  81.06994 434278 24
  95.08549 598531 33
  109.10127 222201 12
  183.17542 797739 44
  226.2162 515259 28
  227.20021 2871640 157
  244.22697 12251648 672
//