ACCESSION: MSBNK-Antwerp_Univ-METOX_N101827_9CB7
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-1698
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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$FOCUSED_ION: BASE_PEAK 596.5276
MS$FOCUSED_ION: PRECURSOR_M/Z 536.5048
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61369
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$SPLASH: splash10-000i-0010090000-3f4689fdc52d6da80373
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.1022 C5H13NO- 1 103.1003 18.73
  133.1469 C7H19NO- 1 133.1472 -1.98
  155.0841 C12H11- 1 155.0866 -16
  237.2205 C16H29O- 1 237.2224 -8.11
  254.2472 C16H32NO- 1 254.2489 -6.64
  255.2299 C16H31O2- 1 255.233 -11.89
  263.2367 C18H31O- 1 263.238 -5.16
  264.2385 C17H30NO- 1 264.2333 19.88
  268.2599 C17H34NO- 1 268.2646 -17.42
  279.122 C22H15- 2 279.1179 14.63
  280.2637 C18H34NO- 1 280.2646 -3.17
  281.511 C18H65- 1 281.5092 6.53
  296.2564 C18H34NO2- 2 296.2595 -10.32
  298.2754 C18H36NO2- 1 298.2752 0.89
  364.2604 C25H34NO- 1 364.2646 -11.53
  406.1929 C29H26O2- 1 406.1938 -2.37
  488.4879 C33H62NO- 2 488.4837 8.53
  501.4815 C34H63NO- 1 501.4915 -19.89
  504.4801 C33H62NO2- 2 504.4786 3.02
  506.4943 C33H64NO2- 2 506.4943 0.05
  507.5048 C33H65NO2- 1 507.5021 5.34
  536.5058 C34H66NO3- 1 536.5048 1.78
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103.1022 24.2 3
  133.1469 36.2 4
  155.0841 167.1 21
  237.2205 233.4 29
  254.2472 89.5 11
  255.2299 47.3 5
  263.2367 95.9 12
  264.2385 34.3 4
  268.2599 91.4 11
  279.122 14.3 1
  280.2637 792 99
  281.511 19.1 2
  296.2564 127.8 16
  298.2754 70.1 8
  364.2604 29.9 3
  406.1929 51.8 6
  488.4879 123.9 15
  501.4815 78.2 9
  504.4801 135.5 17
  506.4943 319.9 40
  507.5048 104.7 13
  536.5058 7919.4 999
//