ACCESSION: MSBNK-Antwerp_Univ-METOX_N102007_F638
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1596
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$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 586.5189
MS$FOCUSED_ION: PRECURSOR_M/Z 564.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 300391
MS$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$SPLASH: splash10-01ot-0060090000-95fe3873de5a2e23e1ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0547 C6H7+ 1 79.0542 5.5
81.0714 C6H9+ 1 81.0699 18.22
83.0869 C6H11+ 1 83.0855 17.03
85.102 C6H13+ 1 85.1012 10.24
93.0683 C7H9+ 1 93.0699 -17.17
95.0863 C7H11+ 1 95.0855 8.25
109.1012 C8H13+ 1 109.1012 -0.15
135.1177 C10H15+ 1 135.1168 6.33
149.1307 C11H17+ 1 149.1325 -11.91
151.1463 C11H19+ 1 151.1481 -11.78
156.1394 C9H18NO+ 1 156.1383 7.02
163.1489 C12H19+ 1 163.1481 4.54
179.181 C13H23+ 1 179.1794 8.94
205.1905 C15H25+ 1 205.1951 -22.28
211.2036 C14H27O+ 1 211.2056 -9.47
217.0841 C13H13O3+ 2 217.0859 -8.41
247.2424 C18H31+ 1 247.242 1.52
252.2695 C17H34N+ 2 252.2686 3.52
253.274 C14H37O3+ 2 253.2737 1.23
264.2697 C18H34N+ 2 264.2686 4.15
265.272 C15H37O3+ 2 265.2737 -6.57
282.2795 C18H36NO+ 1 282.2791 1.28
283.282 C18H37NO+ 1 283.287 -17.62
308.3824 C19H50NO+ 1 308.3887 -20.26
324.2887 C20H38NO2+ 2 324.2897 -3.12
516.5147 C35H66NO+ 2 516.5139 1.5
517.5095 C35H65O2+ 2 517.4979 22.45
528.5137 C36H66NO+ 1 528.5139 -0.33
529.5171 C36H67NO+ 1 529.5217 -8.64
546.5256 C36H68NO2+ 1 546.5245 2.07
547.5303 C36H69NO2+ 1 547.5323 -3.58
564.5313 C36H70NO3+ 1 564.535 -6.54
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
79.0547 345.1 10
81.0714 183.6 5
83.0869 84.4 2
85.102 124.5 3
93.0683 115.2 3
95.0863 121 3
109.1012 104.1 3
135.1177 196 5
149.1307 52 1
151.1463 182.7 5
156.1394 136.9 4
163.1489 132.3 3
179.181 93.9 2
205.1905 85 2
211.2036 52.3 1
217.0841 53.4 1
247.2424 259.7 7
252.2695 1721.6 50
253.274 149 4
264.2697 24456.8 721
265.272 1088.5 32
282.2795 5007.5 147
283.282 238.1 7
308.3824 42.8 1
324.2887 36.1 1
516.5147 1298.8 38
517.5095 122 3
528.5137 3988.3 117
529.5171 565.2 16
546.5256 33844.8 999
547.5303 4843.7 142
564.5313 245.4 7
//
