ACCESSION: MSBNK-Antwerp_Univ-METOX_N101852_60AD
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1018

CH$NAME: N-Palmitoyl-D-sphingosine
CH$NAME: N-Palmitoylsphingosine
CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₄H₆₇NO₃
CH$EXACT_MASS: 537.5121
CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
CH$LINK: CAS 24696-26-2
CH$LINK: CHEBI 72959
CH$LINK: LIPIDMAPS LMSP02010004
CH$LINK: PUBCHEM CID:5283564
CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N
CH$LINK: CHEMSPIDER 4446677

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1648
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.264 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 596.5277
MS$FOCUSED_ION: PRECURSOR_M/Z 582.5103
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14914
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 3.5.2.1

PK$SPLASH: splash10-000i-0000090000-b91a5bfdca8b4fb100ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  187.019 C14H3O- 1 187.0189 0.2
  250.1555 C15H22O3- 2 250.1574 -7.58
  254.4635 C11H60NO3- 1 254.4579 22.07
  310.3518 C14H48NO5- 3 310.3538 -6.48
  321.4369 C14H59NO5- 3 321.4399 -9.12
  481.0032 C32H3NO5- 2 481.0017 3.18
  501.2921 C32H39NO4- 2 501.2885 7.36
  512.3854 C33H52O4- 2 512.3871 -3.4
  522.494 C33H64NO3- 2 522.4892 9.16
  536.5043 C34H66NO3- 2 536.5048 -0.94
  537.5058 C34H67NO3- 1 537.5126 -12.82
  582.5108 C35H68NO5- 1 582.5103 0.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  187.019 156 135
  250.1555 16 13
  254.4635 83.2 72
  310.3518 35.6 30
  321.4369 36.2 31
  481.0032 41.7 36
  501.2921 134.9 117
  512.3854 43.1 37
  522.494 19.1 16
  536.5043 1150.5 999
  537.5058 208.4 180
  582.5108 363.2 315
//