ACCESSION: MSBNK-Antwerp_Univ-METOX_N101912_1273
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1296
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min
AC$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$FOCUSED_ION: BASE_PEAK 574.5187
MS$FOCUSED_ION: PRECURSOR_M/Z 534.5245
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 142065
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$SPLASH: splash10-03di-0090000000-8beef533ec4696e0e006
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.066 C4H8N+ 1 70.0651 12.09
  81.0693 C6H9+ 1 81.0699 -7.1
  82.0651 C5H8N+ 1 82.0651 -0.23
  83.0862 C6H11+ 1 83.0855 8.07
  93.0711 C7H9+ 1 93.0699 13.34
  96.0796 C6H10N+ 1 96.0808 -12.52
  97.1001 C7H13+ 1 97.1012 -10.77
  121.1004 C9H13+ 1 121.1012 -6.57
  137.1302 C10H17+ 1 137.1325 -16.32
  149.1318 C11H17+ 1 149.1325 -4.7
  252.2692 C17H34N+ 1 252.2686 2.63
  264.2689 C18H34N+ 1 264.2686 1.38
  265.2725 C18H35N+ 1 265.2764 -14.77
  270.2804 C17H36NO+ 1 270.2791 4.57
  270.3088 C18H40N+ 1 270.3155 -24.89
  282.2796 C18H36NO+ 1 282.2791 1.48
  283.2815 C18H37NO+ 1 283.287 -19.28
  294.2759 C19H36NO+ 1 294.2791 -10.96
  357.0639 C29H9+ 2 357.0699 -16.75
  475.2974 C35H39O+ 2 475.2995 -4.57
  504.5188 C34H66NO+ 2 504.5139 9.69
  505.5169 C34H67NO+ 1 505.5217 -9.51
  516.5173 C35H66NO+ 1 516.5139 6.58
  517.5089 C35H65O2+ 2 517.4979 21.18
  534.5221 C35H68NO2+ 1 534.5245 -4.33
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  70.066 54.1 2
  81.0693 443 17
  82.0651 461 18
  83.0862 229 9
  93.0711 184.7 7
  96.0796 92.4 3
  97.1001 405.1 16
  121.1004 535.2 21
  137.1302 66.7 2
  149.1318 256.2 10
  252.2692 3108.5 123
  264.2689 25083.1 999
  265.2725 2444.4 97
  270.2804 183.8 7
  270.3088 68.6 2
  282.2796 4068.1 162
  283.2815 113.6 4
  294.2759 26 1
  357.0639 39.1 1
  475.2974 37.5 1
  504.5188 285.2 11
  505.5169 148.5 5
  516.5173 314.9 12
  517.5089 165 6
  534.5221 874.7 34
//