ACCESSION: MSBNK-Antwerp_Univ-METOX_N101926_B8BB
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1538
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$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$FOCUSED_ION: BASE_PEAK 610.5428
MS$FOCUSED_ION: PRECURSOR_M/Z 550.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 107246
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$SPLASH: splash10-0udl-0090060000-bcb019d07df07aa5dbb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  87.1775 C4H23O- 1 87.1754 24.1
  162.3973 C4H52NO3- 1 162.3953 12.77
  164.0827 C10H12O2- 1 164.0843 -9.81
  179.4215 C9H55O- 1 179.4258 -24.39
  202.279 C10H36NO2- 1 202.2752 19.09
  235.2027 C16H27O- 1 235.2067 -17.17
  237.2227 C16H29O- 1 237.2224 1.48
  239.063 C14H9NO3- 1 239.0588 17.49
  239.2364 C16H31O- 1 239.238 -6.7
  239.3205 C14H41NO- 1 239.3194 4.94
  250.256 C17H32N- 2 250.254 7.85
  251.2381 C17H31O- 1 251.238 0.24
  251.3163 C15H41NO- 1 251.3194 -12.32
  252.2403 C17H32O- 1 252.2459 -22.05
  252.2874 C14H38NO2- 2 252.2908 -13.3
  255.2334 C16H31O2- 1 255.233 1.81
  263.2374 C18H31O- 1 263.238 -2.48
  264.2388 C17H30NO- 1 264.2333 20.73
  266.1045 C21H14- 1 266.1101 -21.09
  268.2639 C17H34NO- 1 268.2646 -2.65
  269.2499 C17H33O2- 1 269.2486 4.94
  281.27 C18H35NO- 1 281.2724 -8.42
  292.4667 C18H60O- 2 292.465 5.78
  292.5171 C16H68O2- 2 292.5225 -18.38
  294.2808 C19H36NO- 1 294.2802 1.77
  295.2824 C19H37NO- 1 295.2881 -19.26
  295.4708 C17H61NO- 1 295.4759 -17.25
  298.2696 C22H34- 2 298.2666 9.94
  310.2766 C19H36NO2- 1 310.2752 4.54
  311.2836 C19H37NO2- 1 311.283 1.91
  367.5204 C25H67- 2 367.5248 -12.04
  433.2605 C28H35NO3- 2 433.2622 -4.13
  460.2037 C32H28O3- 2 460.2044 -1.51
  491.4755 C32H61NO2- 2 491.4708 9.62
  502.501 C34H64NO- 2 502.4993 3.34
  503.4973 C34H65NO- 1 503.5072 -19.53
  504.3645 C34H48O3- 1 504.3609 7.08
  511.3583 C35H45NO2- 1 511.3456 24.93
  514.2439 C35H32NO3- 1 514.2388 9.9
  518.4935 C34H64NO2- 1 518.4943 -1.43
  519.4942 C34H65NO2- 1 519.5021 -15.08
  520.5129 C34H66NO2- 2 520.5099 5.78
  521.5172 C34H67NO2- 1 521.5177 -1.08
  550.5214 C35H68NO3- 1 550.5205 1.71
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  87.1775 29.1 5
  162.3973 36 7
  164.0827 51.1 10
  179.4215 45.9 9
  202.279 27 5
  235.2027 144.3 28
  237.2227 1760 346
  239.063 42.5 8
  239.2364 99.9 19
  239.3205 29.3 5
  250.256 181.2 35
  251.2381 877.4 172
  251.3163 46 9
  252.2403 153.1 30
  252.2874 16 3
  255.2334 39 7
  263.2374 808.4 159
  264.2388 140.6 27
  266.1045 27.6 5
  268.2639 1145.6 225
  269.2499 793.7 156
  281.27 99.3 19
  292.4667 36.7 7
  292.5171 27.4 5
  294.2808 3758.4 739
  295.2824 213 41
  295.4708 42.4 8
  298.2696 156.7 30
  310.2766 771.3 151
  311.2836 89.2 17
  367.5204 37 7
  433.2605 92.4 18
  460.2037 67.3 13
  491.4755 46.1 9
  502.501 374.1 73
  503.4973 89.1 17
  504.3645 44.7 8
  511.3583 43.1 8
  514.2439 44 8
  518.4935 1006.7 198
  519.4942 55.3 10
  520.5129 1046.2 205
  521.5172 270.3 53
  550.5214 5076 999
//