ACCESSION: MSBNK-Antwerp_Univ-METOX_N102054_5C2A
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-1669
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min
AC$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$FOCUSED_ION: BASE_PEAK 622.5426
MS$FOCUSED_ION: PRECURSOR_M/Z 608.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7937
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$SPLASH: splash10-0r00-0098010000-5ba997df10da6ffa4e5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.3643 C3H47O- 1 99.3632 10.3
  164.2002 C6H28O4- 2 164.1993 5.34
  206.3325 C7H44NO4- 1 206.3276 24.04
  212.3246 C10H44O3- 1 212.3296 -23.74
  237.2184 C16H29O- 1 237.2224 -16.61
  250.2536 C17H32N- 3 250.254 -1.5
  254.2528 C16H32NO- 1 254.2489 15.06
  263.2419 C18H31O- 2 263.238 14.64
  265.1426 C15H21O4- 2 265.1445 -7.3
  306.2784 C17H38O4- 2 306.2776 2.79
  311.1641 C20H23O3- 2 311.1653 -3.62
  514.2551 C36H34O3- 2 514.2513 7.3
  524.4067 C34H54NO3- 1 524.4109 -8.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  99.3643 32.9 81
  164.2002 37 91
  206.3325 41 101
  212.3246 21.6 53
  237.2184 52.4 129
  250.2536 176.3 437
  254.2528 75.2 186
  263.2419 80.1 198
  265.1426 113.4 281
  306.2784 402.7 999
  311.1641 115 285
  514.2551 52.7 130
  524.4067 32.9 81
//