ACCESSION: MSBNK-Antwerp_Univ-METOX_N101953_60AD
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]-
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1611
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$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$FOCUSED_ION: BASE_PEAK 610.5424
MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14775
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$SPLASH: splash10-0udi-0010090000-5feaa8ac2dfde5544483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0926 C7H12NO- 2 126.0924 1.66
  255.2335 C16H31O2- 1 255.233 2.12
  259.2974 C17H39O- 1 259.3006 -12.64
  270.2423 C13H34O5- 2 270.2412 4.06
  282.9907 C17HNO4- 1 282.9911 -1.45
  309.3953 C16H53O4- 2 309.3949 1.13
  374.9872 C26HNO3- 1 374.9962 -24.04
  377.5294 C23H69O2- 1 377.5303 -2.45
  474.1796 C32H26O4- 3 474.1837 -8.64
  520.5146 C34H66NO2- 3 520.5099 8.95
  536.5053 C34H66NO3- 2 536.5048 0.92
  550.5227 C35H68NO3- 2 550.5205 3.98
  551.5205 C35H69NO3- 1 551.5283 -14.18
  596.5218 C36H70NO5- 1 596.5259 -6.92
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  126.0926 29.2 40
  255.2335 37 51
  259.2974 56.2 77
  270.2423 45.1 62
  282.9907 116.8 161
  309.3953 23.2 32
  374.9872 58.2 80
  377.5294 42.2 58
  474.1796 63 87
  520.5146 17.8 24
  536.5053 116.5 161
  550.5227 721.6 999
  551.5205 453 627
  596.5218 233.5 323
//