ACCESSION: MSBNK-Antwerp_Univ-METOX_N102012_1273
RECORD_TITLE: N-oleoyl-D-erythro-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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1427
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$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$FOCUSED_ION: BASE_PEAK 586.5186
MS$FOCUSED_ION: PRECURSOR_M/Z 546.5245
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 149585
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$SPLASH: splash10-03di-0090000000-eabb4bac265bdbdab5ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0377 C6H5+ 1 77.0386 -11.36
  79.0542 C6H7+ 1 79.0542 -0.64
  81.0698 C6H9+ 1 81.0699 -1.36
  82.0644 C5H8N+ 1 82.0651 -9.4
  83.0848 C6H11+ 1 83.0855 -8.89
  85.0997 C6H13+ 1 85.1012 -17.67
  95.0834 C7H11+ 1 95.0855 -22.56
  96.0805 C6H10N+ 1 96.0808 -3.03
  97.1006 C7H13+ 1 97.1012 -5.76
  107.0842 C8H11+ 1 107.0855 -12.83
  111.1164 C8H15+ 1 111.1168 -3.45
  121.1012 C9H13+ 1 121.1012 0.35
  135.1147 C10H15+ 1 135.1168 -16.06
  149.1318 C11H17+ 1 149.1325 -4.42
  209.1864 C14H25O+ 1 209.19 -17.13
  236.2419 C16H30N+ 1 236.2373 19.47
  247.001 C18HNO+ 1 247.0053 -17.13
  247.2455 C18H31+ 2 247.242 13.97
  252.269 C17H34N+ 1 252.2686 1.73
  253.271 C17H35N+ 1 253.2764 -21.28
  264.2689 C18H34N+ 1 264.2686 1.31
  265.2726 C18H35N+ 1 265.2764 -14.41
  282.2796 C18H36NO+ 1 282.2791 1.54
  283.285 C18H37NO+ 1 283.287 -6.89
  294.2765 C19H36NO+ 1 294.2791 -9.09
  324.2893 C20H38NO2+ 1 324.2897 -1.2
  385.1785 C29H23N+ 1 385.1825 -10.44
  487.1685 C36H23O2+ 2 487.1693 -1.49
  516.5158 C35H66NO+ 2 516.5139 3.7
  528.5143 C36H66NO+ 1 528.5139 0.69
  546.5276 C36H68NO2+ 1 546.5245 5.68
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77.0377 257.1 9
  79.0542 72 2
  81.0698 330.4 12
  82.0644 339.2 12
  83.0848 309 11
  85.0997 88 3
  95.0834 421.6 15
  96.0805 145.3 5
  97.1006 112.5 4
  107.0842 167.9 6
  111.1164 154.1 5
  121.1012 448.2 16
  135.1147 230.4 8
  149.1318 88 3
  209.1864 48.2 1
  236.2419 110.3 4
  247.001 62.3 2
  247.2455 192.6 7
  252.269 1693.1 62
  253.271 400.9 14
  264.2689 27249.8 999
  265.2726 2493.8 91
  282.2796 4239.8 155
  283.285 748.3 27
  294.2765 187.8 6
  324.2893 76.3 2
  385.1785 89.1 3
  487.1685 33.1 1
  516.5158 196.1 7
  528.5143 256.6 9
  546.5276 1079.9 39
//