ACCESSION: MSBNK-Antwerp_Univ-METOX_N101908_EF88
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2022.04.07
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 1019

CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine
CH$NAME: N-Heptadecanoylsphingosine
CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₅H₆₉NO₃
CH$EXACT_MASS: 551.5277
CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1
CH$LINK: CAS 67492-16-4
CH$LINK: CHEBI 86513
CH$LINK: LIPIDMAPS LMSP02010020
CH$LINK: PUBCHEM CID:44584335
CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N
CH$LINK: CHEMSPIDER 24715876

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-794
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 574.5189
MS$FOCUSED_ION: PRECURSOR_M/Z 552.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 245989
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$SPLASH: splash10-03di-0090000000-bb881c590fcecfdaa8d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0858 C5H11+ 1 71.0855 3.75
  77.0393 C6H5+ 1 77.0386 9.43
  79.0545 C6H7+ 1 79.0542 4.01
  81.0705 C6H9+ 1 81.0699 7.5
  82.0657 C5H8N+ 1 82.0651 7.41
  83.0485 C5H7O+ 1 83.0491 -7.33
  83.0856 C6H11+ 1 83.0855 0.69
  85.1027 C6H13+ 1 85.1012 18.12
  93.0685 C7H9+ 1 93.0699 -14.58
  95.0833 C7H11+ 1 95.0855 -23.19
  97.1026 C7H13+ 1 97.1012 14.41
  109.1016 C8H13+ 1 109.1012 3.81
  121.1001 C9H13+ 1 121.1012 -8.69
  135.1164 C10H15+ 1 135.1168 -3.4
  137.1206 C9H15N+ 2 137.1199 4.74
  149.1312 C11H17+ 1 149.1325 -8.44
  211.2049 C14H27O+ 1 211.2056 -3.58
  214.2163 C13H28NO+ 1 214.2165 -0.98
  235.2406 C17H31+ 1 235.242 -5.92
  239.1543 C13H21NO3+ 1 239.1516 11.52
  247.2421 C18H31+ 1 247.242 0.3
  252.2693 C17H34N+ 2 252.2686 2.74
  253.2521 C17H33O+ 1 253.2526 -1.92
  253.2728 C14H37O3+ 2 253.2737 -3.45
  253.4233 C14H55NO+ 1 253.4278 -17.83
  262.3337 C13H44NO3+ 1 262.3316 8.11
  264.2691 C18H34N+ 2 264.2686 2.09
  265.2723 C15H37O3+ 2 265.2737 -5.3
  269.41 C18H53+ 1 269.4142 -15.68
  270.2791 C17H36NO+ 1 270.2791 -0.19
  271.2869 C17H37NO+ 1 271.287 -0.32
  273.1837 C18H25O2+ 1 273.1849 -4.6
  282.2806 C18H36NO+ 1 282.2791 5.24
  283.284 C18H37NO+ 1 283.287 -10.65
  294.2792 C19H36NO+ 1 294.2791 0.08
  295.2879 C19H37NO+ 1 295.287 3.01
  305.0343 C25H5+ 1 305.0386 -13.98
  504.5125 C34H66NO+ 1 504.5139 -2.7
  505.5124 C34H67NO+ 1 505.5217 -18.42
  516.5139 C35H66NO+ 1 516.5139 0.09
  517.5179 C35H67NO+ 1 517.5217 -7.46
  534.5247 C35H68NO2+ 1 534.5245 0.42
  535.5294 C35H69NO2+ 1 535.5323 -5.38
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  71.0858 205.1 4
  77.0393 160.5 3
  79.0545 298 6
  81.0705 442.5 9
  82.0657 291.9 6
  83.0485 67.6 1
  83.0856 213.1 4
  85.1027 134.2 3
  93.0685 150.8 3
  95.0833 186.1 4
  97.1026 118.1 2
  109.1016 698.8 15
  121.1001 277.9 6
  135.1164 109 2
  137.1206 119.8 2
  149.1312 334.9 7
  211.2049 347.5 7
  214.2163 135.7 3
  235.2406 59.1 1
  239.1543 93.5 2
  247.2421 192.3 4
  252.2693 3450.1 77
  253.2521 405 9
  253.2728 331.4 7
  253.4233 48.6 1
  262.3337 110.8 2
  264.2691 44326.2 999
  265.2723 3233.1 72
  269.41 53.5 1
  270.2791 964 21
  271.2869 120.1 2
  273.1837 50 1
  282.2806 5882.7 132
  283.284 574.7 12
  294.2792 130.9 2
  295.2879 78.3 1
  305.0343 60.8 1
  504.5125 344.2 7
  505.5124 279.8 6
  516.5139 1088.2 24
  517.5179 76 1
  534.5247 2134.9 48
  535.5294 791.8 17
//