ACCESSION: MSBNK-Antwerp_Univ-METOX_N102053_BEEB
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+HCOOH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1567
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.258 min
AC$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$FOCUSED_ION: BASE_PEAK 622.543
MS$FOCUSED_ION: PRECURSOR_M/Z 608.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11626
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$SPLASH: splash10-03di-0021090000-12aad697a376f92a86f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.1466 C2H20NO3- 1 106.1449 16.08
  183.0096 C11H3O3- 2 183.0088 4.65
  191.0822 C7H13NO5- 2 191.0799 12.18
  205.0882 C12H13O3- 2 205.087 5.92
  237.4972 C12H63NO- 1 237.4915 23.77
  281.2465 C18H33O2- 1 281.2486 -7.59
  285.2916 C14H39NO4- 1 285.2885 10.92
  291.3313 C14H45NO4- 2 291.3354 -14.25
  298.2763 C18H36NO2- 2 298.2752 4
  301.1755 C19H25O3- 2 301.1809 -18.12
  306.2821 C20H36NO- 2 306.2802 6.22
  322.2432 C19H32NO3- 1 322.2388 13.81
  514.5002 C35H64NO- 3 514.4993 1.65
  515.2492 C35H33NO3- 2 515.2466 5
  530.4896 C32H66O5- 3 530.4916 -3.7
  532.5023 C32H68O5- 3 532.5072 -9.26
  562.5233 C36H68NO3- 2 562.5205 4.97
  563.5321 C36H69NO3- 1 563.5283 6.73
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  106.1466 49.9 75
  183.0096 30.2 45
  191.0822 37.2 56
  205.0882 64.7 98
  237.4972 45 68
  281.2465 44.3 67
  285.2916 39.2 59
  291.3313 35.8 54
  298.2763 162.2 245
  301.1755 39 59
  306.2821 137.1 207
  322.2432 63.8 96
  514.5002 85.1 129
  515.2492 33 50
  530.4896 48.3 73
  532.5023 125 189
  562.5233 658.9 999
  563.5321 243.7 369
//