ACCESSION: MSBNK-Antwerp_Univ-METOX_N102031_3B51
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]-
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1679
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min
AC$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$FOCUSED_ION: BASE_PEAK 622.5438
MS$FOCUSED_ION: PRECURSOR_M/Z 622.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 607755
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$SPLASH: splash10-03di-0000090000-0907316524f9a6a902ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0798 C7H11O- 1 111.0815 -15.23
  133.2277 C2H31NO4- 1 133.2259 13.88
  237.223 C16H29O- 1 237.2224 2.77
  239.2269 C15H29NO- 2 239.2255 6.03
  263.2381 C18H31O- 1 263.238 0.28
  280.2644 C18H34NO- 2 280.2646 -0.59
  281.2464 C18H33O2- 1 281.2486 -7.69
  306.2811 C20H36NO- 2 306.2802 2.84
  307.2779 C16H37NO4- 2 307.2728 16.59
  322.2751 C20H36NO2- 2 322.2752 -0.18
  388.1504 C28H20O2- 2 388.1469 9.16
  502.5023 C34H64NO- 3 502.4993 5.92
  514.4931 C32H66O4- 3 514.4967 -6.85
  530.4941 C35H64NO2- 3 530.4943 -0.25
  532.5124 C35H66NO2- 3 532.5099 4.71
  533.5079 C31H67NO5- 4 533.5025 10.08
  559.1568 C38H23O5- 1 559.1551 3.07
  559.3778 C37H51O4- 2 559.3793 -2.58
  562.5222 C36H68NO3- 2 562.5205 3.11
  563.5251 C36H69NO3- 1 563.5283 -5.64
  622.5461 C38H72NO5- 1 622.5416 7.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  111.0798 134.3 1
  133.2277 90 1
  237.223 721 8
  239.2269 97.9 1
  263.2381 1022.5 11
  280.2644 690 8
  281.2464 400.2 4
  306.2811 2041.9 23
  307.2779 111.1 1
  322.2751 236.2 2
  388.1504 166.2 1
  502.5023 351.2 4
  514.4931 136.2 1
  530.4941 405.5 4
  532.5124 619.4 7
  533.5079 93.2 1
  559.1568 110 1
  559.3778 86.9 1
  562.5222 85136.4 999
  563.5251 13493.4 158
  622.5461 458.2 5
//