ACCESSION: MSBNK-Antwerp_Univ-METOX_N101812_1273
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1067
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min
AC$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$FOCUSED_ION: BASE_PEAK 560.5028
MS$FOCUSED_ION: PRECURSOR_M/Z 520.5088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 112136
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$SPLASH: splash10-03di-0090000000-fffdf6dedc3a42dfa272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0857 C5H11+ 1 71.0855 1.99
  82.065 C5H8N+ 1 82.0651 -2.14
  83.0852 C6H11+ 1 83.0855 -3.52
  89.0577 C4H9O2+ 1 89.0597 -22.01
  93.0712 C7H9+ 1 93.0699 14.41
  94.0659 C6H8N+ 1 94.0651 7.7
  97.1013 C7H13+ 1 97.1012 1.02
  109.0992 C8H13+ 1 109.1012 -18.27
  111.1155 C8H15+ 1 111.1168 -12.09
  121.1016 C9H13+ 1 121.1012 3.8
  135.114 C10H15+ 1 135.1168 -21
  137.1295 C10H17+ 1 137.1325 -21.8
  149.1344 C11H17+ 1 149.1325 12.83
  198.2238 C13H28N+ 1 198.2216 11.16
  211.2058 C14H27O+ 1 211.2056 0.91
  252.2687 C17H34N+ 1 252.2686 0.66
  253.2753 C17H35N+ 1 253.2764 -4.25
  256.263 C16H34NO+ 1 256.2635 -1.98
  257.2659 C16H35NO+ 1 257.2713 -20.93
  264.2686 C18H34N+ 1 264.2686 0.02
  265.2717 C18H35N+ 1 265.2764 -17.82
  281.0529 C19H7NO2+ 2 281.0471 20.57
  282.2778 C18H36NO+ 1 282.2791 -4.91
  283.2856 C18H37NO+ 1 283.287 -4.85
  294.193 C21H26O+ 1 294.1978 -16.51
  381.1701 C26H23NO2+ 2 381.1723 -5.92
  490.4977 C33H64NO+ 1 490.4982 -1.12
  502.4989 C34H64NO+ 1 502.4982 1.25
  503.5045 C34H65NO+ 1 503.5061 -3.2
  520.5078 C34H66NO2+ 1 520.5088 -1.89
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  71.0857 817.1 40
  82.065 152.1 7
  83.0852 107.1 5
  89.0577 337.7 16
  93.0712 162.2 8
  94.0659 96.4 4
  97.1013 127.3 6
  109.0992 88.2 4
  111.1155 138.1 6
  121.1016 44 2
  135.114 217.9 10
  137.1295 68.9 3
  149.1344 43.3 2
  198.2238 258.4 12
  211.2058 62.7 3
  252.2687 1883 93
  253.2753 234.2 11
  256.263 240.6 11
  257.2659 62.4 3
  264.2686 20226.8 999
  265.2717 2093.5 103
  281.0529 41 2
  282.2778 2745.7 135
  283.2856 181.5 8
  294.193 62.4 3
  381.1701 34 1
  490.4977 242 11
  502.4989 260 12
  503.5045 83.6 4
  520.5078 410 20
//