ACCESSION: MSBNK-Antwerp_Univ-METOX_N104052_5C2A
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1551
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min
AC$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 584.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14005
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$SPLASH: splash10-0019-0090200000-b299b590a9b95231e5dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0252 C5H4O- 1 80.0268 -18.95
  89.045 H9O5- 1 89.0455 -6.62
  212.0437 C13H8O3- 1 212.0479 -19.55
  237.224 C16H29O- 1 237.2224 6.66
  239.0376 C17H5NO- 2 239.0377 -0.16
  239.2384 C16H31O- 1 239.238 1.35
  240.3663 C15H46N- 3 240.3636 11.26
  254.2421 C13H34O4- 1 254.2463 -16.21
  255.2346 C16H31O2- 1 255.233 6.44
  266.2524 C17H32NO- 2 266.2489 13.16
  278.2418 C15H34O4- 1 278.2463 -16.08
  280.2622 C15H36O4- 2 280.2619 1.11
  280.3178 C13H44O5- 3 280.3194 -5.82
  282.2478 C17H32NO2- 2 282.2439 14.02
  382.2029 C23H28NO4- 2 382.2024 1.35
  449.0363 C29H7NO5- 2 449.033 7.52
  490.5022 C33H64NO- 3 490.4993 5.88
  491.497 C29H65NO4- 3 491.4919 10.28
  492.0423 C35H8O4- 2 492.0428 -1.09
  493.4879 C32H63NO2- 3 493.4864 2.93
  493.5378 C34H69O- 1 493.5354 4.82
  506.4853 C30H66O5- 3 506.4916 -12.39
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  80.0252 53.5 166
  89.045 87.6 272
  212.0437 29 90
  237.224 213.8 665
  239.0376 116.2 361
  239.2384 217.3 676
  240.3663 80.3 250
  254.2421 26.7 82
  255.2346 123 382
  266.2524 211.2 657
  278.2418 64.7 201
  280.2622 321 999
  280.3178 18.2 56
  282.2478 86.7 269
  382.2029 37.5 116
  449.0363 95.2 296
  490.5022 201.4 626
  491.497 41 127
  492.0423 56 174
  493.4879 64 199
  493.5378 12 37
  506.4853 82.1 255
//