ACCESSION: MSBNK-Antwerp_Univ-METOX_N101831_D0B8
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1691
AC$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 596.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 496560
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$SPLASH: splash10-000i-0030090000-d74b6b04f11d5ea48a2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  87.103 C2H15O3- 1 87.1027 4.26
  206.3909 C13H50- 1 206.3918 -4.54
  226.4875 C7H64NO4- 1 226.4841 14.89
  237.2219 C16H29O- 1 237.2224 -1.86
  239.2357 C16H31O- 1 239.238 -9.86
  243.1604 C13H23O4- 2 243.1602 0.99
  254.2492 C16H32NO- 2 254.2489 1.06
  255.2317 C16H31O2- 1 255.233 -5
  263.2384 C18H31O- 1 263.238 1.54
  264.2451 C18H32O- 1 264.2459 -2.92
  266.2487 C17H32NO- 2 266.2489 -0.75
  268.264 C17H34NO- 2 268.2646 -2.37
  279.2463 C14H33NO4- 1 279.2415 17.23
  280.2643 C18H34NO- 2 280.2646 -1.12
  281.2684 C15H37O4- 2 281.2697 -4.86
  296.2603 C18H34NO2- 2 296.2595 2.83
  298.2753 C18H36NO2- 2 298.2752 0.53
  299.2757 C22H35- 3 299.2744 4.12
  306.2828 C20H36NO- 2 306.2802 8.25
  346.2058 C20H28NO4- 1 346.2024 9.77
  368.2467 C20H34NO5- 3 368.2442 6.79
  408.1382 C30H18NO- 2 408.1394 -3.02
  477.4584 C31H59NO2- 3 477.4551 6.75
  488.4862 C33H62NO- 3 488.4837 5.13
  489.4753 C29H63NO4- 2 489.4763 -1.93
  500.1986 C34H28O4- 2 500.1993 -1.46
  504.4793 C33H62NO2- 3 504.4786 1.36
  505.4841 C30H65O5- 2 505.4837 0.66
  506.4959 C33H64NO2- 3 506.4943 3.31
  507.4981 C30H67O5- 3 507.4994 -2.57
  518.502 C35H66O2- 3 518.5068 -9.26
  519.4898 C30H65NO5- 4 519.4868 5.78
  533.1204 C35H19NO5- 1 533.1269 -12.09
  533.2326 C35H33O5- 2 533.2333 -1.47
  536.5061 C34H66NO3- 2 536.5048 2.33
  537.5103 C34H67NO3- 1 537.5126 -4.4
  539.5286 C34H69NO3- 1 539.5283 0.65
  579.3941 C36H53NO5- 1 579.3929 2.04
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  87.103 81 1
  206.3909 54.1 1
  226.4875 49.6 1
  237.2219 5322.9 107
  239.2357 94.4 1
  243.1604 106.7 2
  254.2492 2168.3 43
  255.2317 1320.2 26
  263.2384 2252.6 45
  264.2451 259.1 5
  266.2487 57 1
  268.264 223.9 4
  279.2463 112.5 2
  280.2643 9795.2 197
  281.2684 720.3 14
  296.2603 1590.3 32
  298.2753 608 12
  299.2757 73.6 1
  306.2828 109 2
  346.2058 50.6 1
  368.2467 78 1
  408.1382 65.6 1
  477.4584 90 1
  488.4862 1342.7 27
  489.4753 171.6 3
  500.1986 61 1
  504.4793 2028.2 40
  505.4841 103.6 2
  506.4959 3284.2 66
  507.4981 574 11
  518.502 131.6 2
  519.4898 58.8 1
  533.1204 101.6 2
  533.2326 60.2 1
  536.5061 49489.2 999
  537.5103 8354.7 168
  539.5286 81.4 1
  579.3941 175.7 3
//