ACCESSION: MSBNK-Antwerp_Univ-METOX_N101807_EF88
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-629
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$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$FOCUSED_ION: BASE_PEAK 560.5032
MS$FOCUSED_ION: PRECURSOR_M/Z 538.5194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 195491
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$SPLASH: splash10-03di-0090000000-7f52a9ea9940a55d70ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0553 C6H7+ 1 79.0542 14.14
  81.0712 C6H9+ 1 81.0699 15.71
  82.0647 C5H8N+ 1 82.0651 -4.83
  95.0874 C7H11+ 1 95.0855 19.53
  96.0809 C6H10N+ 1 96.0808 0.95
  111.1176 C8H15+ 1 111.1168 6.95
  121.0995 C9H13+ 1 121.1012 -13.65
  135.1164 C10H15+ 1 135.1168 -3.21
  190.1699 C14H22+ 1 190.1716 -9.17
  211.2075 C14H27O+ 1 211.2056 8.57
  247.2432 C18H31+ 1 247.242 4.65
  252.2687 C17H34N+ 2 252.2686 0.59
  253.2698 C14H37O3+ 1 253.2737 -15.65
  256.2626 C16H34NO+ 1 256.2635 -3.54
  257.268 C16H35NO+ 1 257.2713 -12.82
  262.2524 C18H32N+ 2 262.2529 -2.07
  264.269 C18H34N+ 2 264.2686 1.73
  265.2717 C15H37O3+ 2 265.2737 -7.67
  268.2606 C17H34NO+ 1 268.2635 -10.65
  282.2795 C18H36NO+ 1 282.2791 1.3
  283.2821 C18H37NO+ 1 283.287 -17.06
  284.2663 C18H36O2+ 1 284.271 -16.33
  490.4937 C33H64NO+ 1 490.4982 -9.35
  502.4994 C34H64NO+ 1 502.4982 2.29
  503.5032 C34H65NO+ 1 503.5061 -5.62
  520.5104 C34H66NO2+ 1 520.5088 3.11
  521.5134 C34H67NO2+ 1 521.5166 -6.24
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  79.0553 241.8 6
  81.0712 396.1 10
  82.0647 571.7 15
  95.0874 73.9 1
  96.0809 256.9 6
  111.1176 106.7 2
  121.0995 262.1 7
  135.1164 264.5 7
  190.1699 38.9 1
  211.2075 177.2 4
  247.2432 114.2 3
  252.2687 2839.6 76
  253.2698 154.1 4
  256.2626 502 13
  257.268 256.6 6
  262.2524 94.2 2
  264.269 37271.2 999
  265.2717 2162.6 57
  268.2606 246.6 6
  282.2795 3691.3 98
  283.2821 568.7 15
  284.2663 85.7 2
  490.4937 234.8 6
  502.4994 708.4 18
  503.5032 138.3 3
  520.5104 2022.6 54
  521.5134 88.5 2
//