ACCESSION: MSBNK-Antwerp_Univ-METOX_N101909_F638
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-557
AC$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 552.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 261766
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$SPLASH: splash10-01q9-0070090000-ce5860306da5e0cf463c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0485 C5H7O+ 1 83.0491 -7.98
  83.0849 C6H11+ 1 83.0855 -7.28
  85.0996 C6H13+ 1 85.1012 -18.72
  93.0689 C7H9+ 1 93.0699 -10.38
  95.0859 C7H11+ 1 95.0855 4.28
  121.1005 C9H13+ 1 121.1012 -5.74
  135.1152 C10H15+ 1 135.1168 -12.05
  149.1316 C11H17+ 1 149.1325 -5.57
  193.1555 C13H21O+ 1 193.1587 -16.72
  198.1355 C15H18+ 1 198.1403 -24.11
  247.2376 C18H31+ 1 247.242 -18.07
  252.2695 C17H34N+ 2 252.2686 3.77
  264.2693 C18H34N+ 2 264.2686 2.72
  265.2731 C15H37O3+ 2 265.2737 -2.49
  270.2789 C17H36NO+ 1 270.2791 -0.95
  271.2804 C17H37NO+ 1 271.287 -24.25
  282.2803 C18H36NO+ 1 282.2791 3.99
  283.2912 C18H37NO+ 1 283.287 15.03
  294.2822 C19H36NO+ 1 294.2791 10.24
  371.102 C27H15O2+ 2 371.1067 -12.5
  504.5158 C34H66NO+ 2 504.5139 3.77
  505.5145 C34H67NO+ 1 505.5217 -14.31
  516.5141 C35H66NO+ 1 516.5139 0.38
  517.5193 C35H67NO+ 1 517.5217 -4.72
  534.5257 C35H68NO2+ 1 534.5245 2.37
  535.528 C35H69NO2+ 1 535.5323 -8.07
  540.5313 C34H70NO3+ 1 540.535 -6.83
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  83.0485 46.5 1
  83.0849 169.7 6
  85.0996 104.1 3
  93.0689 163.7 5
  95.0859 31.6 1
  121.1005 166 5
  135.1152 185.6 6
  149.1316 143.9 5
  193.1555 78.1 2
  198.1355 36.1 1
  247.2376 120 4
  252.2695 1462.7 52
  264.2693 23886.5 852
  265.2731 2480.6 88
  270.2789 493.2 17
  271.2804 50.5 1
  282.2803 3297.2 117
  283.2912 232.3 8
  294.2822 87.4 3
  371.102 74.6 2
  504.5158 586.4 20
  505.5145 254.7 9
  516.5141 3552.8 126
  517.5193 846.5 30
  534.5257 27986.8 999
  535.528 3993.2 142
  540.5313 65.8 2
//