ACCESSION: MSBNK-Antwerp_Univ-METOX_N104031_3B51
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1687
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min
AC$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$FOCUSED_ION: BASE_PEAK 598.5429
MS$FOCUSED_ION: PRECURSOR_M/Z 598.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1252050
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$SPLASH: splash10-000i-0000090000-9cec7bd7a5f5bba3e040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  237.2236 C16H29O- 1 237.2224 5
  239.2388 C16H31O- 1 239.238 3.13
  253.2512 C17H33O- 1 253.2537 -9.87
  254.2496 C16H32NO- 2 254.2489 2.59
  255.2326 C16H31O2- 1 255.233 -1.39
  268.2634 C17H34NO- 2 268.2646 -4.61
  280.2653 C18H34NO- 2 280.2646 2.66
  296.2593 C18H34NO2- 2 296.2595 -0.56
  300.2862 C15H40O5- 3 300.2881 -6.48
  368.0888 C23H14NO4- 2 368.0928 -11.01
  381.0984 C24H15NO4- 2 381.1007 -6
  490.4973 C30H66O4- 2 490.4967 1.37
  506.4963 C33H64NO2- 3 506.4943 4.01
  520.5083 C31H68O5- 2 520.5072 2.09
  521.5173 C34H67NO2- 2 521.5177 -0.91
  538.5218 C34H68NO3- 2 538.5205 2.5
  539.5253 C34H69NO3- 1 539.5283 -5.48
  598.5424 C36H72NO5- 1 598.5416 1.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  237.2236 1089.5 6
  239.2388 420.8 2
  253.2512 232 1
  254.2496 283.4 1
  255.2326 919.1 5
  268.2634 397.8 2
  280.2653 3026.3 16
  296.2593 604.3 3
  300.2862 231.5 1
  368.0888 235.8 1
  381.0984 184.3 1
  490.4973 661.3 3
  506.4963 510.4 2
  520.5083 343.6 1
  521.5173 188.1 1
  538.5218 178168 999
  539.5253 28850 161
  598.5424 1845.2 10
//