ACCESSION: MSBNK-Antwerp_Univ-METOX_N101812_A098
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-739
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min
AC$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$FOCUSED_ION: BASE_PEAK 560.5031
MS$FOCUSED_ION: PRECURSOR_M/Z 520.5088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75548
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$SPLASH: splash10-03di-5090000000-54420f5d86cf31491752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0647 C4H8N+ 1 70.0651 -6.32
  71.0854 C5H11+ 1 71.0855 -1.51
  77.0381 C6H5+ 1 77.0386 -6.35
  79.0546 C6H7+ 1 79.0542 5.21
  80.061 C6H8+ 1 80.0621 -13.38
  81.0694 C6H9+ 1 81.0699 -5.97
  82.0652 C5H8N+ 1 82.0651 1.25
  83.0858 C6H11+ 1 83.0855 3.01
  84.0802 C5H10N+ 1 84.0808 -7.2
  85.1 C6H13+ 1 85.1012 -13.77
  86.0618 C4H8NO+ 1 86.06 20.01
  91.0534 C7H7+ 1 91.0542 -9.37
  95.0726 C6H9N+ 1 95.073 -3.34
  95.0858 C7H11+ 1 95.0855 2.75
  96.0803 C6H10N+ 1 96.0808 -5.16
  107.0857 C8H11+ 1 107.0855 1.35
  109.1009 C8H13+ 1 109.1012 -2.48
  110.0957 C7H12N+ 1 110.0964 -6.18
  116.1062 C6H14NO+ 1 116.107 -6.94
  121.0997 C9H13+ 1 121.1012 -11.85
  123.1155 C9H15+ 1 123.1168 -10.44
  135.1169 C10H15+ 1 135.1168 0.18
  156.1734 C10H22N+ 1 156.1747 -8.39
  236.276 C14H36O2+ 1 236.271 21.21
  252.2696 C17H34N+ 1 252.2686 4.1
  253.2719 C17H35N+ 1 253.2764 -17.97
  254.2838 C17H36N+ 1 254.2842 -1.87
  256.2605 C16H34NO+ 1 256.2635 -11.53
  264.2695 C18H34N+ 1 264.2686 3.49
  280.2604 C18H34NO+ 1 280.2635 -10.9
  282.2783 C18H36NO+ 1 282.2791 -2.91
  323.355 C22H45N+ 1 323.3547 1.08
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  70.0647 174.6 16
  71.0854 993.9 96
  77.0381 88.8 8
  79.0546 226.6 21
  80.061 212.2 20
  81.0694 627.4 60
  82.0652 2872.5 278
  83.0858 209.6 20
  84.0802 64.7 6
  85.1 92.2 8
  86.0618 199.7 19
  91.0534 104.2 10
  95.0726 218 21
  95.0858 705.1 68
  96.0803 493 47
  107.0857 183 17
  109.1009 313.1 30
  110.0957 113.2 10
  116.1062 37.2 3
  121.0997 211.3 20
  123.1155 117.1 11
  135.1169 146.5 14
  156.1734 76 7
  236.276 35.3 3
  252.2696 224.6 21
  253.2719 179.5 17
  254.2838 54.1 5
  256.2605 97.3 9
  264.2695 10300.9 999
  280.2604 59.6 5
  282.2783 407.1 39
  323.355 29.1 2
//