ACCESSION: MSBNK-Antwerp_Univ-METOX_N101811_E098
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-522
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 520.5108
MS$FOCUSED_ION: PRECURSOR_M/Z 520.5088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 123238
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$SPLASH: splash10-03k9-0090040000-46bb678fec3687dbbaa9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.4177 C2H53N+ 1 91.4173 5.08
  109.1003 C8H13+ 1 109.1012 -8.27
  121.0997 C9H13+ 1 121.1012 -12.47
  133.0858 C9H11N+ 1 133.0886 -20.82
  177.1115 C11H15NO+ 1 177.1148 -18.73
  197.1898 C13H25O+ 1 197.19 -0.79
  211.2053 C14H27O+ 1 211.2056 -1.61
  252.2686 C17H34N+ 1 252.2686 0.09
  256.264 C16H34NO+ 1 256.2635 1.89
  264.2697 C18H34N+ 1 264.2686 4.41
  265.2731 C18H35N+ 1 265.2764 -12.47
  282.281 C18H36NO+ 1 282.2791 6.41
  299.2644 C21H33N+ 1 299.2608 12.11
  490.4973 C33H64NO+ 1 490.4982 -1.98
  491.5056 C33H65NO+ 1 491.5061 -0.98
  502.4993 C34H64NO+ 1 502.4982 2.01
  503.5012 C34H65NO+ 1 503.5061 -9.67
  520.5101 C34H66NO2+ 1 520.5088 2.45
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.4177 66.3 4
  109.1003 201 13
  121.0997 183.3 12
  133.0858 106.7 7
  177.1115 203 13
  197.1898 106.1 7
  211.2053 188.7 12
  252.2686 548.3 36
  256.264 265.9 17
  264.2697 15124.5 999
  265.2731 1410.2 93
  282.281 2133.1 140
  299.2644 29.9 1
  490.4973 641.6 42
  491.5056 114 7
  502.4993 1095.6 72
  503.5012 427.1 28
  520.5101 8800 581
//