ACCESSION: MSBNK-Antwerp_Univ-METOX_N104027_9C9C
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1436
AC$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$FOCUSED_ION: BASE_PEAK 598.5427
MS$FOCUSED_ION: PRECURSOR_M/Z 538.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58203
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$SPLASH: splash10-001r-0090100000-8675de516ec8e133409c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.1557 C10H20- 1 140.157 -9.62
  168.4442 C4H58NO3- 1 168.4422 11.55
  235.2056 C16H27O- 1 235.2067 -4.71
  237.2212 C16H29O- 1 237.2224 -4.84
  239.2387 C16H31O- 1 239.238 2.57
  253.254 C17H33O- 1 253.2537 1.31
  254.2508 C16H32NO- 1 254.2489 7.24
  255.2327 C16H31O2- 1 255.233 -1.01
  255.2873 C14H39O3- 2 255.2905 -12.6
  268.2682 C17H34NO- 1 268.2646 13.39
  278.4829 C18H62- 1 278.4857 -10.1
  280.2645 C18H34NO- 1 280.2646 -0.22
  281.2694 C18H35NO- 1 281.2724 -10.66
  281.3414 C17H45O2- 1 281.3425 -3.96
  282.244 C17H32NO2- 1 282.2439 0.42
  296.2573 C18H34NO2- 2 296.2595 -7.41
  297.2675 C18H35NO2- 1 297.2673 0.69
  298.1679 C23H22- 1 298.1727 -16.25
  336.1598 C21H22NO3- 2 336.1605 -2.08
  400.27 C28H34NO- 2 400.2646 13.4
  436.1284 C31H18NO2- 1 436.1343 -13.52
  487.302 C32H41NO3- 1 487.3092 -14.82
  490.4986 C33H64NO- 1 490.4993 -1.44
  491.5057 C33H65NO- 1 491.5072 -3.03
  499.3314 C34H43O3- 1 499.3218 19.38
  506.4906 C33H64NO2- 1 506.4943 -7.12
  506.5251 C34H68NO- 1 506.5306 -10.97
  507.497 C33H65NO2- 1 507.5021 -10.03
  507.5212 C34H67O2- 1 507.5147 12.9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  140.1557 40.5 10
  168.4442 31.5 7
  235.2056 157.4 39
  237.2212 1930.7 486
  239.2387 963.5 242
  253.254 869.7 219
  254.2508 316.7 79
  255.2327 345.8 87
  255.2873 24.8 6
  268.2682 166.6 41
  278.4829 50.3 12
  280.2645 3964 999
  281.2694 639 161
  281.3414 42.3 10
  282.244 32.8 8
  296.2573 420.4 105
  297.2675 42.2 10
  298.1679 52.4 13
  336.1598 37.1 9
  400.27 28.9 7
  436.1284 124.3 31
  487.302 32.7 8
  490.4986 878.2 221
  491.5057 120.4 30
  499.3314 23.8 5
  506.4906 207 52
  506.5251 164.5 41
  507.497 101.4 25
  507.5212 46.6 11
//