ACCESSION: MSBNK-Antwerp_Univ-METOX_N101844_C0B4
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Cl]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1507
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min
AC$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 572.4815
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4642
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$SPLASH: splash10-01ox-7044940000-179294711f87fc9071b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0329 ClH10O3- 3 93.0324 5.49
  210.479 C5H67ClO3- 3 210.4784 2.94
  311.2207 C15H34ClNO3- 3 311.2233 -8.29
  474.3098 C33H43Cl- 4 474.3059 8.36
  494.9969 C34H4ClO3- 2 494.9854 23.21
  502.2989 C34H43ClO- 3 502.3008 -3.8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  93.0329 79 999
  210.479 39.8 503
  311.2207 46.8 591
  474.3098 37.8 477
  494.9969 51.1 646
  502.2989 41.6 526
//