ACCESSION: MSBNK-Antwerp_Univ-METOX_N101827_9C9C
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1529
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min
AC$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$FOCUSED_ION: BASE_PEAK 596.5277
MS$FOCUSED_ION: PRECURSOR_M/Z 536.5048
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41160
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$SPLASH: splash10-001r-0090000000-506ebe260f570159973a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0287 C5H4NO- 1 94.0298 -12.38
  107.0492 C7H7O- 1 107.0502 -9.91
  152.9948 C10HO2- 1 152.9982 -22.52
  206.0581 C14H8NO- 1 206.0611 -14.91
  209.1921 C14H25O- 1 209.1911 5.02
  235.2045 C16H27O- 1 235.2067 -9.41
  237.2226 C16H29O- 1 237.2224 0.78
  238.2222 C15H28NO- 1 238.2176 19.08
  239.2362 C16H31O- 1 239.238 -7.85
  242.3839 C15H48N- 1 242.3792 19.12
  253.2551 C17H33O- 1 253.2537 5.38
  254.2497 C16H32NO- 1 254.2489 3.05
  255.2312 C16H31O2- 1 255.233 -6.89
  266.2474 C17H32NO- 1 266.2489 -5.66
  266.2994 C19H38- 1 266.2979 5.55
  268.2629 C17H34NO- 1 268.2646 -6.31
  280.2648 C18H34NO- 1 280.2646 0.8
  294.2363 C22H30- 1 294.2353 3.3
  295.253 C18H33NO2- 1 295.2517 4.59
  296.3857 C18H50NO- 1 296.3898 -13.87
  297.1469 C19H21O3- 2 297.1496 -9.08
  336.3792 C24H48- 2 336.3762 8.94
  450.4737 C30H60NO- 2 450.468 12.54
  459.4543 C32H59O- 3 459.4571 -6.1
  488.4807 C33H62NO- 1 488.4837 -6.17
  489.4905 C33H63NO- 1 489.4915 -2.08
  504.4775 C33H62NO2- 1 504.4786 -2.27
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  94.0287 118 44
  107.0492 61.8 23
  152.9948 141.2 53
  206.0581 38.2 14
  209.1921 39.3 14
  235.2045 116.1 44
  237.2226 2163.6 824
  238.2222 191.5 72
  239.2362 73.3 27
  242.3839 18 6
  253.2551 185 70
  254.2497 426.9 162
  255.2312 221.1 84
  266.2474 332.3 126
  266.2994 30.5 11
  268.2629 100.6 38
  280.2648 2621.8 999
  294.2363 134.6 51
  295.253 49.4 18
  296.3857 20 7
  297.1469 40.2 15
  336.3792 27.1 10
  450.4737 27.8 10
  459.4543 45.2 17
  488.4807 290 110
  489.4905 50.6 19
  504.4775 171.5 65
//