ACCESSION: MSBNK-Antwerp_Univ-METOX_N101943_571D
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-1667
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 610.5436
MS$FOCUSED_ION: PRECURSOR_M/Z 586.4971
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19890
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$SPLASH: splash10-000i-0000090000-0e9db82f57af96ce322f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.9837 ClH4O3- 1 86.9854 -19.85
  132.0074 C7H2NO2- 1 132.0091 -13.03
  133.4559 C3H62Cl- 1 133.4546 9.94
  213.967 C11HClNO2- 1 213.9701 -14.68
  227.1991 C14H27O2- 2 227.2017 -11.06
  586.4998 C35H69ClNO3- 1 586.4971 4.46
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  86.9837 25.4 9
  132.0074 90.4 33
  133.4559 37.9 14
  213.967 63.9 23
  227.1991 92.2 34
  586.4998 2681.5 999
//