ACCESSION: MSBNK-Antwerp_Univ-METOX_N101807_F638
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1413
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$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$FOCUSED_ION: BASE_PEAK 560.503
MS$FOCUSED_ION: PRECURSOR_M/Z 538.5194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 212443
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$SPLASH: splash10-0229-0080090000-37fe871fa4e4db0d9d3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0844 C5H11+ 1 71.0855 -16.22
  77.0378 C6H5+ 1 77.0386 -9.74
  81.0696 C6H9+ 1 81.0699 -3.17
  82.0639 C5H8N+ 2 82.0651 -14.45
  89.0599 C4H9O2+ 1 89.0597 2.2
  95.0728 C6H9N+ 1 95.073 -1.82
  95.0853 C7H11+ 1 95.0855 -2.33
  107.0829 C8H11+ 1 107.0855 -24.79
  109.1033 C8H13+ 1 109.1012 19.34
  121.1014 C9H13+ 1 121.1012 2.19
  129.1265 C8H17O+ 1 129.1274 -7.22
  135.1159 C10H15+ 1 135.1168 -6.92
  191.1058 C12H15O2+ 1 191.1067 -4.38
  209.1214 C15H15N+ 2 209.1199 7.38
  247.2429 C18H31+ 1 247.242 3.48
  248.2381 C17H30N+ 2 248.2373 3.28
  252.2683 C17H34N+ 2 252.2686 -1.14
  256.2628 C16H34NO+ 1 256.2635 -2.55
  264.269 C18H34N+ 2 264.2686 1.64
  265.2725 C15H37O3+ 2 265.2737 -4.59
  280.2642 C18H34NO+ 1 280.2635 2.44
  282.2802 C18H36NO+ 1 282.2791 3.89
  283.2841 C18H37NO+ 1 283.287 -10.17
  374.988 C26HNO3+ 1 374.9951 -18.86
  490.4962 C33H64NO+ 1 490.4982 -4.15
  491.499 C33H65NO+ 1 491.5061 -14.31
  502.5001 C34H64NO+ 1 502.4982 3.66
  503.4994 C34H65NO+ 1 503.5061 -13.18
  520.5086 C34H66NO2+ 1 520.5088 -0.45
  521.5124 C34H67NO2+ 1 521.5166 -8.06
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  71.0844 69.5 3
  77.0378 147 6
  81.0696 89 4
  82.0639 160.4 7
  89.0599 43 1
  95.0728 66.1 3
  95.0853 93.4 4
  107.0829 226.9 10
  109.1033 147.5 6
  121.1014 92.6 4
  129.1265 201.7 9
  135.1159 82.8 3
  191.1058 192 8
  209.1214 24.3 1
  247.2429 63.1 2
  248.2381 56.9 2
  252.2683 1752.2 80
  256.2628 152 6
  264.269 20143.2 927
  265.2725 1386.3 63
  280.2642 264.3 12
  282.2802 1772 81
  283.2841 367.1 16
  374.988 49.4 2
  490.4962 996.3 45
  491.499 396.2 18
  502.5001 1985.2 91
  503.4994 553 25
  520.5086 21704.6 999
  521.5124 4447.7 204
//