ACCESSION: MSBNK-Antwerp_Univ-METOX_N102052_60AD
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1376
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.261 min
AC$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$FOCUSED_ION: BASE_PEAK 622.5437
MS$FOCUSED_ION: PRECURSOR_M/Z 608.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7825
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$SPLASH: splash10-03di-0021092000-052218ccd3aed383de90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.5243 C9H68O- 1 192.5276 -16.97
  248.4109 C11H54NO3- 1 248.4109 -0.22
  262.0474 C16H8NO3- 2 262.051 -13.59
  280.2638 C18H34NO- 2 280.2646 -2.64
  281.2978 C15H39NO3- 1 281.2935 15.01
  368.9804 C24HO5- 1 368.9829 -6.96
  381.1249 C29H17O- 2 381.1285 -9.53
  382.2842 C26H38O2- 2 382.2877 -9.28
  401.2508 C28H33O2- 2 401.2486 5.39
  562.5215 C36H68NO3- 2 562.5205 1.88
  563.5274 C36H69NO3- 1 563.5283 -1.63
  564.3252 C37H42NO4- 1 564.3119 23.44
  589.5222 C37H67NO4- 1 589.5076 24.88
  608.524 C37H70NO5- 1 608.5259 -3.22
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  192.5243 17 33
  248.4109 64.1 124
  262.0474 43.9 85
  280.2638 40.1 78
  281.2978 40.4 78
  368.9804 59.9 116
  381.1249 43.1 83
  382.2842 34.2 66
  401.2508 38.6 75
  562.5215 513.7 999
  563.5274 211.8 411
  564.3252 40.9 79
  589.5222 59.5 115
  608.524 187 363
//