ACCESSION: MSBNK-Antwerp_Univ-METOX_N101951_BEEB
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 122-1644
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min
AC$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$FOCUSED_ION: BASE_PEAK 610.5427
MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9825
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$SPLASH: splash10-0udi-0050090000-23aeba2256c68310d90b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  237.2187 C16H29O- 1 237.2224 -15.51
  238.2216 C15H28NO- 1 238.2176 16.84
  263.2363 C18H31O- 1 263.238 -6.47
  269.2427 C17H33O2- 2 269.2486 -21.85
  290.0341 C21H6O2- 1 290.0373 -11.18
  293.1315 C23H17- 2 293.1336 -7.03
  294.2788 C16H38O4- 2 294.2776 4.29
  294.5108 C11H68NO5- 3 294.5103 1.86
  298.2697 C15H38O5- 3 298.2725 -9.42
  521.5067 C30H67NO5- 4 521.5025 8.16
  536.4925 C34H64O4- 2 536.481 21.49
  550.5185 C35H68NO3- 1 550.5205 -3.62
  551.521 C35H69NO3- 1 551.5283 -13.26
  573.3404 C36H47NO5- 1 573.346 -9.65
  578.5232 C36H68NO4- 1 578.5154 13.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  237.2187 72.4 117
  238.2216 126.1 203
  263.2363 61.9 100
  269.2427 43.5 70
  290.0341 23.9 38
  293.1315 14 22
  294.2788 107.2 173
  294.5108 30.8 49
  298.2697 126.9 205
  521.5067 27.2 43
  536.4925 56.8 91
  550.5185 617.8 999
  551.521 146.8 237
  573.3404 40.8 65
  578.5232 25.5 41
//