ACCESSION: MSBNK-Antwerp_Univ-METOX_N102026_9CB7
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1662
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 622.5431
MS$FOCUSED_ION: PRECURSOR_M/Z 562.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 147865
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$SPLASH: splash10-03di-0010090000-d3c470aeaa114ab63872
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.064 C6H9O- 1 97.0659 -19.5
  196.0126 C12H4O3- 1 196.0166 -20.34
  202.0261 C14H4NO- 1 202.0298 -18.34
  237.2211 C16H29O- 1 237.2224 -5.22
  237.2612 C17H33- 1 237.2588 10.36
  263.2386 C18H31O- 1 263.238 1.95
  264.0879 C20H10N- 2 264.0819 22.98
  264.2427 C18H32O- 1 264.2459 -12.1
  279.2637 C19H35O- 2 279.2693 -20.11
  280.2647 C18H34NO- 1 280.2646 0.36
  280.4236 C16H56O2- 1 280.4286 -17.83
  281.0661 C20H9O2- 1 281.0608 18.85
  281.2487 C18H33O2- 1 281.2486 0.49
  288.2678 C17H36O3- 2 288.267 2.81
  290.221 C19H30O2- 1 290.2251 -14.35
  299.2735 C22H35- 1 299.2744 -3.13
  299.3324 C20H43O- 1 299.3319 1.42
  306.2809 C20H36NO- 1 306.2802 2.22
  307.0367 C21H7O3- 2 307.0401 -10.89
  311.173 C23H21N- 3 311.1679 16.32
  322.276 C20H36NO2- 1 322.2752 2.5
  348.3441 C20H46NO3- 2 348.3483 -12.23
  361.2062 C24H27NO2- 1 361.2047 4
  376.0295 C31H4- 1 376.0318 -6.32
  481.4703 C34H59N- 3 481.4653 10.45
  502.4993 C34H64NO- 1 502.4993 -0.11
  514.5006 C35H64NO- 2 514.4993 2.54
  530.4945 C35H64NO2- 2 530.4943 0.55
  532.5086 C35H66NO2- 1 532.5099 -2.41
  533.504 C35H65O3- 1 533.4939 18.95
  562.5213 C36H68NO3- 1 562.5205 1.48
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  97.064 60.6 3
  196.0126 24.4 1
  202.0261 28.1 1
  237.2211 305.6 16
  237.2612 31.6 1
  263.2386 767.5 41
  264.0879 48.9 2
  264.2427 67.3 3
  279.2637 47.8 2
  280.2647 478.3 25
  280.4236 29.1 1
  281.0661 69 3
  281.2487 206.6 11
  288.2678 40.1 2
  290.221 31.4 1
  299.2735 58.5 3
  299.3324 50 2
  306.2809 985.7 52
  307.0367 77.9 4
  311.173 62 3
  322.276 564.4 30
  348.3441 19.3 1
  361.2062 50.9 2
  376.0295 32.3 1
  481.4703 64.7 3
  502.4993 113.4 6
  514.5006 160 8
  530.4945 327.9 17
  532.5086 360.4 19
  533.504 58.9 3
  562.5213 18610.5 999
//