ACCESSION: MSBNK-Antwerp_Univ-METOX_N102012_E098
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1270
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min
AC$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 153054
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$SPLASH: splash10-03dj-0090060000-4d04de2ce5b01a2bc35f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0859 C5H11+ 1 71.0855 4.98
  79.0558 C6H7+ 1 79.0542 19.41
  81.0683 C6H9+ 1 81.0699 -19.57
  96.0787 C6H10N+ 1 96.0808 -21.34
  121.1008 C9H13+ 1 121.1012 -2.83
  193.1937 C14H25+ 1 193.1951 -7.04
  227.1765 C17H23+ 1 227.1794 -12.98
  247.2397 C18H31+ 1 247.242 -9.4
  252.2684 C17H34N+ 1 252.2686 -0.6
  264.2688 C18H34N+ 1 264.2686 0.96
  265.2729 C18H35N+ 1 265.2764 -13.2
  282.2793 C18H36NO+ 1 282.2791 0.69
  283.2815 C18H37NO+ 1 283.287 -19.24
  427 C33HNO+ 1 427.0053 -12.31
  464.1077 C35H14NO+ 1 464.107 1.43
  516.5153 C35H66NO+ 2 516.5139 2.76
  517.5151 C35H67NO+ 1 517.5217 -12.74
  528.5113 C36H66NO+ 1 528.5139 -4.99
  529.5187 C36H67NO+ 1 529.5217 -5.71
  546.525 C36H68NO2+ 1 546.5245 0.96
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  71.0859 60.6 3
  79.0558 267.1 15
  81.0683 255.2 14
  96.0787 127.6 7
  121.1008 458.6 25
  193.1937 205.5 11
  227.1765 83.3 4
  247.2397 136.8 7
  252.2684 1296.5 73
  264.2688 17677.8 999
  265.2729 971.4 54
  282.2793 1731.4 97
  283.2815 51.6 2
  427 41.7 2
  464.1077 21.6 1
  516.5153 430.3 24
  517.5151 245.4 13
  528.5113 1623.8 91
  529.5187 224.7 12
  546.525 13949 788
//