ACCESSION: MSBNK-Antwerp_Univ-METOX_N102007_EF88
RECORD_TITLE: N-oleoyl-D-erythro-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 1020

CH$NAME: N-oleoyl-D-erythro-sphingosine
CH$NAME: N-(oleoyl)-ceramide
CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₆H₆₉NO₃
CH$EXACT_MASS: 563.5277
CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1
CH$LINK: CAS 5966-28-9
CH$LINK: CHEBI 77996
CH$LINK: LIPIDMAPS LMSP02010003
CH$LINK: PUBCHEM CID:5283563
CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N
CH$LINK: CHEMSPIDER 4446676

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-566
AC$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$FOCUSED_ION: BASE_PEAK 586.5185
MS$FOCUSED_ION: PRECURSOR_M/Z 564.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 285727
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$SPLASH: splash10-03di-0090000000-a4ba9c2731a69212fb85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0641 C4H8N+ 2 70.0651 -14.47
  71.087 C5H11+ 1 71.0855 20.91
  81.0701 C6H9+ 1 81.0699 3.12
  82.0653 C5H8N+ 1 82.0651 2.22
  83.0849 C6H11+ 1 83.0855 -7.71
  85.1032 C6H13+ 1 85.1012 23.68
  99.0796 C6H11O+ 1 99.0804 -8.58
  109.1008 C8H13+ 1 109.1012 -3.05
  111.1163 C8H15+ 1 111.1168 -5.17
  121.0998 C9H13+ 1 121.1012 -11.76
  123.1152 C9H15+ 1 123.1168 -13.28
  131.0681 C6H11O3+ 1 131.0703 -16.76
  135.1159 C10H15+ 1 135.1168 -7.22
  149.1311 C11H17+ 1 149.1325 -9.18
  163.1474 C12H19+ 1 163.1481 -4.34
  198.1812 C12H24NO+ 1 198.1852 -20.21
  209.1902 C14H25O+ 1 209.19 0.92
  211.2033 C14H27O+ 1 211.2056 -11.03
  211.2496 C11H33NO2+ 1 211.2506 -4.42
  247.2444 C18H31+ 2 247.242 9.75
  252.2691 C17H34N+ 2 252.2686 2.21
  253.2734 C14H37O3+ 2 253.2737 -1.21
  264.2691 C18H34N+ 2 264.2686 1.98
  265.2721 C15H37O3+ 2 265.2737 -6.19
  266.2824 C15H38O3+ 2 266.2815 3.35
  282.2791 C18H36NO+ 1 282.2791 -0.29
  283.2832 C18H37NO+ 1 283.287 -13.39
  300.2723 C21H34N+ 2 300.2686 12.37
  307.2593 C20H35O2+ 1 307.2632 -12.46
  413.9982 C32NO+ 1 413.9974 1.91
  453.9946 C34NO2+ 2 453.9924 5.05
  511.4917 C32H65NO3+ 2 511.4959 -8.23
  516.5158 C35H66NO+ 2 516.5139 3.69
  517.5135 C35H67NO+ 1 517.5217 -15.8
  528.5141 C36H66NO+ 1 528.5139 0.44
  529.5159 C36H67NO+ 1 529.5217 -10.96
  546.5251 C36H68NO2+ 1 546.5245 1.26
  547.5247 C36H69NO2+ 1 547.5323 -13.87
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  70.0641 161.6 3
  71.087 262.8 5
  81.0701 343.6 6
  82.0653 593.5 11
  83.0849 55.1 1
  85.1032 92.3 1
  99.0796 52 1
  109.1008 407.6 7
  111.1163 141.8 2
  121.0998 339.8 6
  123.1152 120.2 2
  131.0681 142.8 2
  135.1159 113.5 2
  149.1311 210.2 4
  163.1474 197.6 3
  198.1812 129.5 2
  209.1902 107.7 2
  211.2033 70.2 1
  211.2496 146.3 2
  247.2444 201.3 3
  252.2691 4706.4 92
  253.2734 143.1 2
  264.2691 51094.3 999
  265.2721 3854 75
  266.2824 107.5 2
  282.2791 7305.9 142
  283.2832 626.2 12
  300.2723 68.7 1
  307.2593 182 3
  413.9982 72.4 1
  453.9946 174.5 3
  511.4917 86.2 1
  516.5158 918.2 17
  517.5135 89.7 1
  528.5141 569.8 11
  529.5159 225.7 4
  546.5251 3197.9 62
  547.5247 410.8 8
//