ACCESSION: MSBNK-Antwerp_Univ-METOX_N101912_A098
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1509
AC$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$FOCUSED_ION: BASE_PEAK 574.5181
MS$FOCUSED_ION: PRECURSOR_M/Z 534.5245
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 96081
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$SPLASH: splash10-03di-4190000000-d4ea4769e86424e13aa6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.52
  71.0862 C5H11+ 1 71.0855 9.6
  77.0379 C6H5+ 1 77.0386 -8.95
  79.0539 C6H7+ 1 79.0542 -4.64
  81.0695 C6H9+ 1 81.0699 -4.31
  82.0655 C5H8N+ 1 82.0651 4.61
  83.0857 C6H11+ 1 83.0855 2.08
  85.1002 C6H13+ 1 85.1012 -11.77
  91.0528 C7H7+ 1 91.0542 -16.08
  93.069 C7H9+ 1 93.0699 -9.04
  95.0853 C7H11+ 1 95.0855 -2.4
  96.081 C6H10N+ 1 96.0808 2.57
  97.0642 C6H9O+ 1 97.0648 -5.63
  97.1026 C7H13+ 1 97.1012 14.39
  100.0743 C5H10NO+ 1 100.0757 -14.38
  106.0662 C7H8N+ 1 106.0651 10.27
  107.0838 C8H11+ 1 107.0855 -15.81
  109.1011 C8H13+ 1 109.1012 -1.09
  110.0989 C7H12N+ 1 110.0964 22.86
  111.0811 C7H11O+ 1 111.0804 5.74
  121.103 C9H13+ 1 121.1012 15.26
  135.1175 C10H15+ 1 135.1168 5.29
  149.1325 C11H17+ 1 149.1325 -0.13
  184.221 C13H28+ 1 184.2186 13.03
  205.1907 C15H25+ 1 205.1951 -21.2
  211.2036 C14H27O+ 1 211.2056 -9.84
  238.251 C16H32N+ 1 238.2529 -8.12
  252.2687 C17H34N+ 1 252.2686 0.34
  253.272 C17H35N+ 1 253.2764 -17.28
  262.248 C18H32N+ 1 262.2529 -18.96
  264.2686 C18H34N+ 1 264.2686 0.14
  265.2711 C18H35N+ 1 265.2764 -19.98
  266.095 C20H12N+ 1 266.0964 -5.51
  266.2777 C18H36N+ 1 266.2842 -24.48
  270.2781 C17H36NO+ 1 270.2791 -3.84
  271.284 C17H37NO+ 1 271.287 -10.92
  282.2792 C18H36NO+ 1 282.2791 0.13
  411.2138 C32H27+ 2 411.2107 7.5
  449.1778 C33H23NO+ 1 449.1774 0.86
  453.1714 C32H23NO2+ 1 453.1723 -2.08
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  70.0652 129.4 9
  71.0862 260.6 18
  77.0379 395.9 27
  79.0539 408.5 28
  81.0695 303.8 21
  82.0655 3315.5 230
  83.0857 331.8 23
  85.1002 129.5 9
  91.0528 351.4 24
  93.069 607.1 42
  95.0853 508 35
  96.081 749.7 52
  97.0642 229.6 15
  97.1026 281.1 19
  100.0743 114.8 7
  106.0662 97.2 6
  107.0838 315.4 21
  109.1011 778 54
  110.0989 62.1 4
  111.0811 149.3 10
  121.103 86 5
  135.1175 411.4 28
  149.1325 114.5 7
  184.221 49.5 3
  205.1907 100 6
  211.2036 58.3 4
  238.251 100.6 7
  252.2687 937 65
  253.272 80.5 5
  262.248 59.2 4
  264.2686 14340.4 999
  265.2711 713.1 49
  266.095 52.4 3
  266.2777 136.1 9
  270.2781 232.2 16
  271.284 25.5 1
  282.2792 485 33
  411.2138 59.1 4
  449.1778 29.2 2
  453.1714 36.9 2
//