ACCESSION: MSBNK-ACES_SU-AS000060
RECORD_TITLE: Palmitamide; 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$NAME: Palmitamide
CH$NAME: Hexadecanamide
CH$COMPOUND_CLASS: Lipids; Fatty Acids; Palmitic Acids; Skin Conditionning Agents
CH$FORMULA: C₁₆H₃₃NO
CH$EXACT_MASS: 255.2562
CH$SMILES: O=C(N)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)

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 21.081900
AC$CHROMATOGRAPHY: UOA_RTI 906.1300
AC$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$FOCUSED_ION: BASE_PEAK 255.23077
MS$FOCUSED_ION: PRECURSOR_M/Z 254.2493
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0pb9-0090000000-75c219144eb652c08e5d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.02965 5442 10
  214.98979 7566 14
  219.03383 5911 11
  252.9639 30613 58
  252.98332 12075 23
  253.21999 6291 12
  253.97104 10696 20
  253.98842 7635 14
  254.24933 363415 684
  254.97983 7076 13
  255.23077 530396 999
  255.25102 65110 123
  256.23389 43114 81
//