ACCESSION: MSBNK-Antwerp_Univ-METOX_N101831_187B
RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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 1018
CH$NAME: N-Palmitoyl-D-sphingosine
CH$NAME: N-Palmitoylsphingosine
CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C34H67NO3
CH$EXACT_MASS: 537.5121
CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H67NO3/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/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
CH$LINK: CAS
24696-26-2
CH$LINK: CHEBI
72959
CH$LINK: LIPIDMAPS
LMSP02010004
CH$LINK: PUBCHEM
CID:5283564
CH$LINK: INCHIKEY
YDNKGFDKKRUKPY-TURZORIXSA-N
CH$LINK: CHEMSPIDER
4446677
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1675
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min
AC$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 596.5277
MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 294891
MS$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$SPLASH: splash10-001r-0090000000-08275b0be5568013c179
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0229 C4H4O2- 1 84.0217 14.67
95.0486 C6H7O- 1 95.0502 -17.74
95.0714 C3H11O3- 1 95.0714 -0.01
105.2664 C2H35NO2- 1 105.2673 -9.28
128.1466 C8H18N- 1 128.1445 16.91
170.0855 C8H12NO3- 1 170.0823 19.09
207.2113 C15H27- 1 207.2118 -2.68
209.1901 C14H25O- 1 209.1911 -4.92
217.1324 C10H19NO4- 1 217.132 1.82
219.2107 C16H27- 1 219.2118 -5.34
219.2605 C13H33NO- 1 219.2568 16.93
220.214 C8H30NO5- 1 220.2129 4.97
221.252 C13H33O2- 2 221.2486 15.53
221.2751 C13H35NO- 2 221.2724 12.35
223.5051 C9H67O3- 1 223.5096 -19.8
225.2208 C15H29O- 1 225.2224 -7.03
225.2514 C8H35NO5- 2 225.2521 -2.83
226.225 C15H30O- 1 226.2302 -23.08
230.4208 C8H56NO4- 1 230.4215 -3
235.2077 C16H27O- 1 235.2067 4.07
237.2222 C16H29O- 1 237.2224 -0.85
238.2253 C16H30O- 1 238.2302 -20.72
238.3268 C15H42O- 2 238.3241 11.1
238.4419 C14H56N- 3 238.4418 0.35
239.2408 C16H31O- 2 239.238 11.34
249.2158 C16H27NO- 1 249.2098 24.09
250.2532 C17H32N- 2 250.254 -3.44
251.2566 C14H35O3- 2 251.2592 -10.25
252.0842 C19H10N- 3 252.0819 9.16
253.2534 C17H33O- 1 253.2537 -1.09
254.2484 C16H32NO- 2 254.2489 -2.01
255.2337 C16H31O2- 1 255.233 2.94
256.2341 C15H30NO2- 1 256.2282 22.91
263.238 C18H31O- 1 263.238 -0.17
264.2408 C18H32O- 1 264.2459 -19.25
265.2514 C18H33O- 1 265.2537 -8.69
266.2498 C17H32NO- 2 266.2489 3.18
267.2535 C14H35O4- 2 267.2541 -2.15
268.2663 C17H34NO- 2 268.2646 6.46
278.2469 C15H34O4- 2 278.2463 2.19
278.4905 C11H66O5- 3 278.4916 -3.85
278.5316 C15H68NO- 2 278.5306 3.6
279.2527 C15H35O4- 2 279.2541 -4.96
280.2643 C18H34NO- 2 280.2646 -0.95
281.2662 C15H37O4- 2 281.2697 -12.63
281.513 C11H69O5- 3 281.515 -7.31
287.1046 C20H15O2- 1 287.1078 -10.92
294.2404 C15H34O5- 3 294.2412 -2.76
294.4352 C16H56NO2- 2 294.4317 12.01
294.534 C16H70O2- 1 294.5381 -14.15
295.2486 C15H35O5- 3 295.249 -1.46
296.2589 C18H34NO2- 2 296.2595 -2.07
297.2616 C22H33- 3 297.2588 9.49
298.2739 C18H36NO2- 3 298.2752 -4.08
298.3472 C20H44N- 3 298.3479 -2.44
310.271 C16H38O5- 3 310.2725 -4.79
321.2665 C20H35NO2- 3 321.2673 -2.58
354.3879 C24H50O- 2 354.3867 3.23
356.3052 C25H40O- 1 356.3085 -9.08
393.2262 C29H29O- 2 393.2224 9.76
398.4538 C23H60NO3- 2 398.4579 -10.3
414.1801 C27H26O4- 3 414.1837 -8.48
430.5074 C29H66O- 3 430.5119 -10.56
448.5226 C29H68O2- 2 448.5225 0.27
458.3976 C27H54O5- 3 458.3977 -0.08
461.478 C28H63NO3- 2 461.4813 -7.2
470.4764 C26H64NO5- 4 470.479 -5.5
479.135 C36H17NO- 2 479.1316 7.14
487.287 C35H37NO- 2 487.2881 -2.21
488.4829 C33H62NO- 2 488.4837 -1.58
489.4917 C33H63NO- 2 489.4915 0.3
490.041 C35H8NO3- 1 490.051 -20.37
490.5014 C33H64NO- 3 490.4993 4.22
503.5321 C31H69NO3- 3 503.5283 7.53
504.4813 C33H62NO2- 3 504.4786 5.31
505.1443 C35H21O4- 2 505.1445 -0.55
505.4805 C30H65O5- 3 505.4837 -6.4
506.4938 C33H64NO2- 2 506.4943 -0.88
507.498 C30H67O5- 3 507.4994 -2.74
514.4837 C31H64NO4- 2 514.4841 -0.71
526.3165 C35H42O4- 1 526.3089 14.61
536.5017 C34H66NO3- 1 536.5048 -5.85
548.3736 C35H50NO4- 2 548.3745 -1.71
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
84.0229 100.5 4
95.0486 220.4 10
95.0714 33 1
105.2664 36.3 1
128.1466 48.6 2
170.0855 124.4 5
207.2113 77.6 3
209.1901 53.2 2
217.1324 28.7 1
219.2107 30.3 1
219.2605 25.8 1
220.214 29.7 1
221.252 68.9 3
221.2751 26.4 1
223.5051 26.2 1
225.2208 220.3 10
225.2514 46.3 2
226.225 32 1
230.4208 54 2
235.2077 312.4 14
237.2222 13128.3 615
238.2253 1007.5 47
238.3268 58 2
238.4419 63.6 2
239.2408 95.9 4
249.2158 108.3 5
250.2532 250.9 11
251.2566 61.4 2
252.0842 33.1 1
253.2534 1027.2 48
254.2484 4180.6 196
255.2337 1652.4 77
256.2341 253 11
263.238 1550.6 72
264.2408 368.1 17
265.2514 130.5 6
266.2498 1010.3 47
267.2535 25 1
268.2663 609.6 28
278.2469 326.2 15
278.4905 67.2 3
278.5316 109 5
279.2527 56.7 2
280.2643 21303.8 999
281.2662 1371.3 64
281.513 85.7 4
287.1046 23 1
294.2404 164.4 7
294.4352 29.4 1
294.534 66.4 3
295.2486 301.5 14
296.2589 2759.8 129
297.2616 27.1 1
298.2739 77.7 3
298.3472 30.9 1
310.271 274.1 12
321.2665 126.9 5
354.3879 42.8 2
356.3052 23.3 1
393.2262 44.5 2
398.4538 66.2 3
414.1801 30.3 1
430.5074 102 4
448.5226 24.5 1
458.3976 31.4 1
461.478 22.8 1
470.4764 108.1 5
479.135 34 1
487.287 24.7 1
488.4829 1645.4 77
489.4917 679.2 31
490.041 34.7 1
490.5014 116.3 5
503.5321 116.2 5
504.4813 902.2 42
505.1443 72.2 3
505.4805 270.9 12
506.4938 1067.5 50
507.498 115.4 5
514.4837 46.4 2
526.3165 50.9 2
536.5017 507.9 23
548.3736 84.1 3
//
