ACCESSION: MSBNK-Antwerp_Univ-METOX_N101931_D0B8
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1699
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min
AC$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$FOCUSED_ION: BASE_PEAK 610.5436
MS$FOCUSED_ION: PRECURSOR_M/Z 610.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 456089
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$SPLASH: splash10-0udi-0030090000-a5795eec00b786a425ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.075 C5H10O- 1 86.0737 15.5
  95.0505 C6H7O- 1 95.0502 3.24
  111.4006 C5H51- 1 111.3996 8.72
  235.2064 C16H27O- 1 235.2067 -1.61
  237.2227 C16H29O- 1 237.2224 1.36
  238.223 C15H28NO- 1 238.2176 22.65
  239.2401 C16H31O- 1 239.238 8.53
  247.5002 C10H65NO3- 1 247.497 12.77
  249.2175 C17H29O- 1 249.2224 -19.64
  250.2522 C14H34O3- 2 250.2513 3.54
  251.1303 C17H17NO- 2 251.1316 -4.96
  251.2385 C17H31O- 1 251.238 1.83
  255.2336 C16H31O2- 1 255.233 2.34
  260.1324 C15H18NO3- 1 260.1292 12.17
  263.2387 C18H31O- 1 263.238 2.55
  268.2659 C17H34NO- 2 268.2646 4.85
  269.2491 C17H33O2- 1 269.2486 1.86
  278.2529 C18H32NO- 2 278.2489 14.37
  281.2487 C18H33O2- 1 281.2486 0.25
  285.4771 C12H63NO4- 1 285.4763 2.86
  294.2813 C19H36NO- 2 294.2802 3.48
  295.2844 C16H39O4- 2 295.2854 -3.34
  295.5262 C19H67- 3 295.5248 4.68
  298.2751 C18H36NO2- 2 298.2752 -0.27
  308.2572 C16H36O5- 3 308.2568 1.26
  309.2666 C19H35NO2- 2 309.2673 -2.36
  310.2755 C19H36NO2- 2 310.2752 1.22
  311.282 C19H37NO2- 3 311.283 -3.24
  312.1661 C19H22NO3- 2 312.1605 17.91
  312.2883 C16H40O5- 3 312.2881 0.71
  381.5309 C18H71NO5- 3 381.5338 -7.5
  491.4794 C33H63O2- 3 491.4834 -8.1
  502.4051 C35H52NO- 2 502.4054 -0.72
  502.5012 C34H64NO- 3 502.4993 3.69
  503.502 C31H67O4- 3 503.5045 -4.98
  508.0008 C37H2NO3- 1 508.004 -6.37
  515.5106 C35H65NO- 3 515.5072 6.74
  518.4961 C34H64NO2- 3 518.4943 3.48
  519.4966 C31H67O5- 3 519.4994 -5.4
  520.5113 C34H66NO2- 3 520.5099 2.78
  521.5195 C34H67NO2- 3 521.5177 3.36
  532.5087 C35H66NO2- 2 532.5099 -2.26
  540.3581 C37H48O3- 3 540.3609 -5.25
  547.2943 C37H39O4- 1 547.2854 16.28
  547.348 C35H47O5- 1 547.3429 9.28
  547.5314 C33H71O5- 3 547.5307 1.34
  550.5219 C35H68NO3- 2 550.5205 2.51
  551.5251 C35H69NO3- 1 551.5283 -5.74
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  86.075 51.7 1
  95.0505 143.4 3
  111.4006 118.1 2
  235.2064 140.3 3
  237.2227 2238 49
  238.223 170.7 3
  239.2401 193.7 4
  247.5002 47.4 1
  249.2175 48 1
  250.2522 286.4 6
  251.1303 118.2 2
  251.2385 2024.5 45
  255.2336 471.8 10
  260.1324 47 1
  263.2387 2666.5 59
  268.2659 2125.4 47
  269.2491 1889 41
  278.2529 66.3 1
  281.2487 230.1 5
  285.4771 129.6 2
  294.2813 8690.9 193
  295.2844 901.4 20
  295.5262 55 1
  298.2751 343.1 7
  308.2572 49.6 1
  309.2666 165.3 3
  310.2755 1210.7 26
  311.282 50.8 1
  312.1661 50.1 1
  312.2883 73.7 1
  381.5309 48.1 1
  491.4794 214.8 4
  502.4051 84.4 1
  502.5012 853.4 18
  503.502 292.6 6
  508.0008 54.4 1
  515.5106 76.3 1
  518.4961 852.9 18
  519.4966 156 3
  520.5113 2179.3 48
  521.5195 471.2 10
  532.5087 268.8 5
  540.3581 46.3 1
  547.2943 81.4 1
  547.348 73.7 1
  547.5314 55.1 1
  550.5219 44937.8 999
  551.5251 9481.6 210
//