ACCESSION: MSBNK-Antwerp_Univ-METOX_N101807_FB57
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-776
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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$FOCUSED_ION: BASE_PEAK 560.5034
MS$FOCUSED_ION: PRECURSOR_M/Z 538.5194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 139437
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$SPLASH: splash10-03di-3090000000-b9df024785b11978bccf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0647 C4H8N+ 1 70.0651 -6.62
  79.0539 C6H7+ 1 79.0542 -3.84
  81.07 C6H9+ 1 81.0699 1.23
  82.0655 C5H8N+ 1 82.0651 4.94
  83.0491 C5H7O+ 1 83.0491 -0.43
  83.0853 C6H11+ 1 83.0855 -2.93
  84.079 C2H12O3+ 2 84.0781 10.35
  85.1029 C6H13+ 1 85.1012 20.21
  86.0614 C4H8NO+ 1 86.06 15.43
  88.0762 C4H10NO+ 1 88.0757 5.71
  93.0695 C7H9+ 1 93.0699 -3.99
  94.0631 C3H10O3+ 2 94.0624 7.27
  95.0847 C7H11+ 1 95.0855 -9.16
  96.0819 C6H10N+ 1 96.0808 11.73
  100.0756 C5H10NO+ 1 100.0757 -1.3
  105.0682 C8H9+ 1 105.0699 -15.94
  107.0852 C8H11+ 1 107.0855 -2.63
  109.1019 C8H13+ 1 109.1012 6.31
  121.1034 C9H13+ 1 121.1012 17.95
  123.1156 C9H15+ 1 123.1168 -9.57
  124.1136 C8H14N+ 1 124.1121 12.15
  135.1163 C10H15+ 1 135.1168 -3.6
  149.1317 C11H17+ 1 149.1325 -5.2
  168.1737 C11H22N+ 2 168.1747 -5.75
  177.1603 C13H21+ 1 177.1638 -19.36
  184.2038 C9H28O3+ 2 184.2033 2.52
  221.2232 C16H29+ 1 221.2264 -14.2
  222.2232 C15H28N+ 2 222.2216 6.87
  250.2516 C17H32N+ 2 250.2529 -5.14
  252.2682 C17H34N+ 2 252.2686 -1.31
  253.2683 C14H37O3+ 1 253.2737 -21.41
  256.2655 C16H34NO+ 1 256.2635 7.95
  262.2496 C15H34O3+ 2 262.2502 -2.36
  264.2693 C18H34N+ 2 264.2686 2.76
  265.2734 C15H37O3+ 2 265.2737 -1.31
  282.2791 C18H36NO+ 1 282.2791 -0.11
  283.2838 C18H37NO+ 1 283.287 -11.02
  391.1422 C31H19+ 3 391.1481 -15.26
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  70.0647 444.6 21
  79.0539 564.8 26
  81.07 1214.4 57
  82.0655 5431.9 256
  83.0491 309.2 14
  83.0853 136.7 6
  84.079 160.3 7
  85.1029 199 9
  86.0614 118.7 5
  88.0762 133.5 6
  93.0695 644.4 30
  94.0631 160.7 7
  95.0847 803.2 37
  96.0819 811.6 38
  100.0756 110 5
  105.0682 50.3 2
  107.0852 438.9 20
  109.1019 196.8 9
  121.1034 413.5 19
  123.1156 180.5 8
  124.1136 278.2 13
  135.1163 199.5 9
  149.1317 294.2 13
  168.1737 222 10
  177.1603 85.1 4
  184.2038 82.9 3
  221.2232 92.2 4
  222.2232 49.2 2
  250.2516 48.9 2
  252.2682 884 41
  253.2683 132.2 6
  256.2655 328.7 15
  262.2496 176.6 8
  264.2693 21119.6 999
  265.2734 1719.6 81
  282.2791 1560.4 73
  283.2838 64.1 3
  391.1422 37.2 1
//