ACCESSION: MSBNK-Antwerp_Univ-METOX_N101831_3B51
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1690
AC$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 596.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 581850
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$SPLASH: splash10-000i-0000090000-c1bb91343168e22a53a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.4608 C5H59- 1 119.4622 -12.25
  167.0737 C12H9N- 2 167.074 -1.91
  237.2221 C16H29O- 1 237.2224 -1.12
  254.2485 C16H32NO- 2 254.2489 -1.67
  255.2315 C16H31O2- 1 255.233 -5.5
  263.2362 C18H31O- 1 263.238 -6.87
  264.241 C18H32O- 1 264.2459 -18.47
  280.2644 C18H34NO- 2 280.2646 -0.5
  281.2697 C15H37O4- 2 281.2697 -0.08
  296.2597 C18H34NO2- 2 296.2595 0.74
  298.2737 C15H38O5- 3 298.2725 4.05
  372.4208 C24H54NO- 2 372.4211 -0.7
  502.2331 C34H32NO3- 1 502.2388 -11.22
  504.4834 C33H62NO2- 3 504.4786 9.41
  506.492 C30H66O5- 2 506.4916 0.83
  521.3283 C33H45O5- 2 521.3272 2.09
  533.2192 C34H31NO5- 1 533.2208 -2.86
  533.3709 C35H49O4- 1 533.3636 13.71
  533.487 C34H63NO3- 2 533.4813 10.54
  534.0354 C36H8NO5- 1 534.0408 -10.18
  536.5056 C34H66NO3- 2 536.5048 1.48
  537.5082 C34H67NO3- 1 537.5126 -8.32
  539.4284 C35H57NO3- 1 539.4344 -11.1
  596.5236 C36H70NO5- 1 596.5259 -3.91
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  119.4608 84.2 1
  167.0737 137.1 1
  237.2221 644 7
  254.2485 763.3 9
  255.2315 124.8 1
  263.2362 501.1 6
  264.241 194.3 2
  280.2644 1939.9 23
  281.2697 233.6 2
  296.2597 553.8 6
  298.2737 295.3 3
  372.4208 93.3 1
  502.2331 178.1 2
  504.4834 267.3 3
  506.492 738.9 9
  521.3283 142.6 1
  533.2192 122.6 1
  533.3709 103 1
  533.487 95.4 1
  534.0354 123.4 1
  536.5056 81317.7 999
  537.5082 14106.6 173
  539.4284 95 1
  596.5236 452.7 5
//