ACCESSION: MSBNK-Antwerp_Univ-METOX_N102031_D0B8
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1645
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.139 min
AC$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$FOCUSED_ION: BASE_PEAK 622.5432
MS$FOCUSED_ION: PRECURSOR_M/Z 622.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 493221
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$SPLASH: splash10-03di-0011090000-348c655b9b62e91d314c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  198.3001 C8H40NO3- 1 198.3014 -6.26
  210.0821 C10H12NO4- 1 210.0772 23.19
  225.2201 C15H29O- 1 225.2224 -10.03
  237.2211 C16H29O- 1 237.2224 -5.25
  239.2335 C16H31O- 1 239.238 -18.94
  250.2555 C17H32N- 3 250.254 5.88
  261.2226 C18H29O- 1 261.2224 0.62
  263.2378 C18H31O- 1 263.238 -0.82
  264.2417 C18H32O- 1 264.2459 -15.58
  266.2508 C17H32NO- 2 266.2489 7.1
  268.2632 C14H36O4- 2 268.2619 4.84
  279.2617 C18H33NO- 1 279.2568 17.81
  280.2636 C18H34NO- 2 280.2646 -3.53
  281.2484 C18H33O2- 1 281.2486 -0.74
  282.2506 C18H34O2- 2 282.2564 -20.82
  298.2751 C18H36NO2- 2 298.2752 -0.09
  306.2802 C20H36NO- 2 306.2802 -0.22
  307.2834 C17H39O4- 2 307.2854 -6.6
  321.2789 C21H37O2- 1 321.2799 -3.13
  322.2752 C20H36NO2- 2 322.2752 0.19
  323.2786 C17H39O5- 3 323.2803 -5.34
  324.2805 C24H36- 3 324.2822 -5.27
  348.5067 C18H68O4- 3 348.5123 -16.09
  434.4108 C29H54O2- 3 434.4129 -4.98
  500.1663 C36H22NO2- 3 500.1656 1.42
  502.4968 C31H66O4- 2 502.4967 0.34
  514.4986 C35H64NO- 2 514.4993 -1.37
  515.5076 C35H65NO- 3 515.5072 0.8
  530.495 C35H64NO2- 3 530.4943 1.48
  531.4944 C32H67O5- 3 531.4994 -9.34
  532.5094 C35H66NO2- 3 532.5099 -0.91
  533.5117 C32H69O5- 3 533.515 -6.23
  535.5211 C31H69NO5- 5 535.5181 5.56
  544.5086 C33H68O5- 2 544.5072 2.45
  554.2142 C37H30O5- 1 554.2099 7.88
  559.145 C37H21NO5- 2 559.1425 4.37
  562.5214 C36H68NO3- 2 562.5205 1.65
  563.5241 C36H69NO3- 1 563.5283 -7.41
  564.5572 C37H72O3- 1 564.5487 15.01
  565.2794 C36H39NO5- 1 565.2834 -6.95
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  198.3001 80 1
  210.0821 55.7 1
  225.2201 83.7 1
  237.2211 2104.3 39
  239.2335 80.2 1
  250.2555 120 2
  261.2226 80.5 1
  263.2378 4641.5 87
  264.2417 282.2 5
  266.2508 67.3 1
  268.2632 419.7 7
  279.2617 68.2 1
  280.2636 2253.6 42
  281.2484 2180.6 41
  282.2506 108.7 2
  298.2751 391.9 7
  306.2802 7310.7 138
  307.2834 1217.1 23
  321.2789 70.4 1
  322.2752 1312.6 24
  323.2786 297.4 5
  324.2805 74.6 1
  348.5067 104.5 1
  434.4108 60.1 1
  500.1663 62.2 1
  502.4968 168.3 3
  514.4986 1261.2 23
  515.5076 214.9 4
  530.495 1851.1 35
  531.4944 337.7 6
  532.5094 2387.6 45
  533.5117 399.6 7
  535.5211 93 1
  544.5086 221 4
  554.2142 63.3 1
  559.145 122 2
  562.5214 52697.3 999
  563.5241 10748.1 203
  564.5572 71.2 1
  565.2794 66 1
//