ACCESSION: MSBNK-Antwerp_Univ-METOX_N101852_5C2A
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1592
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.264 min
AC$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$FOCUSED_ION: BASE_PEAK 596.5281
MS$FOCUSED_ION: PRECURSOR_M/Z 582.5103
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9381
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$SPLASH: splash10-0540-0092100000-e39b0f8d0da744335638
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  226.1476 C12H20NO3- 1 226.1449 11.9
  233.3087 C15H39N- 2 233.3088 -0.33
  237.2181 C16H29O- 1 237.2224 -18.18
  238.0753 C11H12NO5- 2 238.0721 13.63
  239.2358 C16H31O- 1 239.238 -9.57
  249.2224 C17H29O- 1 249.2224 -0.1
  251.2323 C17H31O- 1 251.238 -22.91
  253.2484 C17H33O- 1 253.2537 -20.81
  255.2567 C16H33NO- 2 255.2568 -0.1
  256.0509 C18H8O2- 1 256.053 -7.98
  276.1508 C20H20O- 1 276.152 -4.39
  278.4549 C13H60NO3- 2 278.4579 -10.6
  280.2629 C15H36O4- 2 280.2619 3.59
  288.1374 C17H20O4- 2 288.1367 2.44
  321.3774 C20H49O2- 2 321.3738 11.33
  356.9996 C27HO2- 2 356.9982 3.9
  382.1641 C22H24NO5- 4 382.166 -5.04
  488.4854 C33H62NO- 3 488.4837 3.42
  506.4986 C33H64NO2- 3 506.4943 8.5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  226.1476 31.6 194
  233.3087 91 559
  237.2181 162.4 999
  238.0753 39.1 240
  239.2358 39.5 243
  249.2224 32 196
  251.2323 79.8 490
  253.2484 57.5 353
  255.2567 71.1 437
  256.0509 20 122
  276.1508 20.8 127
  278.4549 30.7 188
  280.2629 129 793
  288.1374 46.2 284
  321.3774 28 172
  356.9996 48.5 298
  382.1641 122.5 753
  488.4854 123.7 760
  506.4986 62 381
//