ACCESSION: MSBNK-Antwerp_Univ-METOX_N104044_CB20
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; 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 1040

CH$NAME: N-palmitoyl-D-erythro-sphinganine
CH$NAME: N-(hexadecanoyl)-sphinganine
CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₄H₆₉NO₃
CH$EXACT_MASS: 539.5277
CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
CH$LINK: CAS 5966-29-0
CH$LINK: CHEBI 67042
CH$LINK: LIPIDMAPS LMSP02020001
CH$LINK: PUBCHEM CID:5283572
CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N
CH$LINK: CHEMSPIDER 4446685

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1632
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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$FOCUSED_ION: BASE_PEAK 598.5425
MS$FOCUSED_ION: PRECURSOR_M/Z 574.4971
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6028
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$SPLASH: splash10-000i-1092100000-4f40b9c70cc27adb469d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.041 C7H5- 1 89.0397 15.13
  134.2712 C3H36NO3- 1 134.2701 8.2
  211.2186 C12H32Cl- 2 211.2198 -5.72
  286.3513 C19H44N- 4 286.3479 11.74
  286.3872 C14H53ClNO- 2 286.3821 17.58
  289.3098 C18H41O2- 2 289.3112 -4.95
  291.0531 C19H12ClO- 1 291.0582 -17.53
  297.1484 C19H21O3- 4 297.1496 -4.14
  313.2544 C19H36ClN- 3 313.2542 0.56
  335.5362 C21H69N- 2 335.5435 -21.9
  353.1325 C28H17- 2 353.1336 -3.04
  367.2577 C24H33NO2- 3 367.2517 16.47
  434.3916 C32H50- 3 434.3918 -0.56
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  89.041 96.5 576
  134.2712 22.3 133
  211.2186 27.1 161
  286.3513 167.1 999
  286.3872 20.5 122
  289.3098 25 149
  291.0531 151.9 908
  297.1484 91 544
  313.2544 19.8 118
  335.5362 33.3 198
  353.1325 33.1 197
  367.2577 59.3 354
  434.3916 92.1 550
//