ACCESSION: MSBNK-Antwerp_Univ-METOX_N101827_B8BB
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-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 1018

CH$NAME: N-Palmitoyl-D-sphingosine
CH$NAME: N-Palmitoylsphingosine
CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₄H₆₇NO₃
CH$EXACT_MASS: 537.5121
CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
CH$LINK: CAS 24696-26-2
CH$LINK: CHEBI 72959
CH$LINK: LIPIDMAPS LMSP02010004
CH$LINK: PUBCHEM CID:5283564
CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N
CH$LINK: CHEMSPIDER 4446677

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-1644
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min
AC$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$FOCUSED_ION: BASE_PEAK 596.5275
MS$FOCUSED_ION: PRECURSOR_M/Z 536.5048
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64423
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$SPLASH: splash10-0019-0090050000-f8f68eaf8a97d1066005
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  225.2173 C15H29O- 1 225.2224 -22.62
  236.2179 C16H28O- 2 236.2146 14.31
  237.222 C16H29O- 1 237.2224 -1.84
  238.2273 C16H30O- 1 238.2302 -12.11
  238.4421 C14H56N- 2 238.4418 0.97
  251.237 C17H31O- 1 251.238 -4.19
  254.2479 C16H32NO- 1 254.2489 -4.02
  254.4543 C11H60NO3- 2 254.4579 -14.13
  255.2361 C16H31O2- 1 255.233 12.49
  256.235 C16H32O2- 1 256.2408 -22.45
  263.2358 C18H31O- 1 263.238 -8.54
  264.2401 C18H32O- 1 264.2459 -21.65
  266.2536 C17H32NO- 1 266.2489 17.48
  280.2647 C18H34NO- 1 280.2646 0.5
  284.209 C20H28O- 2 284.2146 -19.47
  296.2598 C18H34NO2- 1 296.2595 0.92
  296.3119 C20H40O- 2 296.3085 11.58
  296.3404 C21H44- 1 296.3448 -15.09
  298.275 C18H36NO2- 1 298.2752 -0.49
  299.2783 C22H35- 2 299.2744 12.93
  401.1499 C29H21O2- 2 401.1547 -12.06
  450.2192 C31H30O3- 2 450.22 -1.97
  450.4816 C31H62O- 2 450.4806 2.27
  488.4872 C33H62NO- 2 488.4837 7.28
  504.4786 C33H62NO2- 2 504.4786 0.03
  505.4764 C33H63NO2- 1 505.4864 -19.91
  506.4933 C33H64NO2- 1 506.4943 -1.94
  507.5007 C33H65NO2- 1 507.5021 -2.75
  518.4907 C34H64NO2- 1 518.4943 -6.81
  536.5063 C34H66NO3- 1 536.5048 2.69
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  225.2173 80 28
  236.2179 53.1 18
  237.222 1895.7 669
  238.2273 57.5 20
  238.4421 36.8 12
  251.237 155.6 54
  254.2479 577.1 203
  254.4543 119.7 42
  255.2361 451.9 159
  256.235 99.1 34
  263.2358 473.2 167
  264.2401 83.3 29
  266.2536 24.1 8
  280.2647 2666.6 941
  284.209 26.7 9
  296.2598 273.9 96
  296.3119 54.6 19
  296.3404 38.8 13
  298.275 159 56
  299.2783 164.3 57
  401.1499 16 5
  450.2192 42.2 14
  450.4816 87.3 30
  488.4872 159.7 56
  504.4786 251.3 88
  505.4764 54 19
  506.4933 692.6 244
  507.5007 237 83
  518.4907 163 57
  536.5063 2830.2 999
//