ACCESSION: MSBNK-Antwerp_Univ-METOX_N101912_E098
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1106
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.161 min
AC$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$FOCUSED_ION: BASE_PEAK 574.5188
MS$FOCUSED_ION: PRECURSOR_M/Z 534.5245
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 144580
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$SPLASH: splash10-03e9-0090050000-2f5dcc2ae990b75aa7b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0644 C5H8N+ 1 82.0651 -9.03
  93.0698 C7H9+ 1 93.0699 -0.8
  95.0847 C7H11+ 1 95.0855 -8.92
  96.0805 C6H10N+ 1 96.0808 -2.98
  97.1035 C7H13+ 1 97.1012 23.53
  121.1 C9H13+ 1 121.1012 -9.84
  123.1168 C9H15+ 1 123.1168 -0.29
  135.1192 C10H15+ 1 135.1168 17.3
  137.1332 C10H17+ 1 137.1325 4.92
  163.145 C12H19+ 1 163.1481 -19.44
  211.2021 C14H27O+ 1 211.2056 -16.97
  235.1448 C18H19+ 1 235.1481 -14.32
  248.2492 C18H32+ 1 248.2499 -2.6
  252.2685 C17H34N+ 1 252.2686 -0.19
  253.2704 C17H35N+ 1 253.2764 -23.87
  264.2689 C18H34N+ 1 264.2686 1.4
  265.2719 C18H35N+ 1 265.2764 -17.11
  265.315 C16H41O2+ 1 265.3101 18.5
  270.2782 C17H36NO+ 1 270.2791 -3.46
  282.2804 C18H36NO+ 1 282.2791 4.29
  504.5138 C34H66NO+ 1 504.5139 -0.28
  505.5193 C34H67NO+ 1 505.5217 -4.7
  516.5138 C35H66NO+ 1 516.5139 -0.1
  517.5176 C35H67NO+ 1 517.5217 -7.91
  534.5251 C35H68NO2+ 1 534.5245 1.28
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  82.0644 150.7 9
  93.0698 104.3 6
  95.0847 106.1 6
  96.0805 215.5 12
  97.1035 95 5
  121.1 117.8 7
  123.1168 71.5 4
  135.1192 33.2 2
  137.1332 179.2 10
  163.145 104.4 6
  211.2021 73.1 4
  235.1448 149 8
  248.2492 159.8 9
  252.2685 1126.5 67
  253.2704 42.9 2
  264.2689 16573.2 999
  265.2719 1543.1 93
  265.315 110.8 6
  270.2782 186.5 11
  282.2804 2208.8 133
  504.5138 610.4 36
  505.5193 199.2 12
  516.5138 1199.2 72
  517.5176 125.5 7
  534.5251 12343.3 744
//