ACCESSION: MSBNK-Antwerp_Univ-METOX_N102031_187B
RECORD_TITLE: N-oleoyl-D-erythro-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 1020
CH$NAME: N-oleoyl-D-erythro-sphingosine
CH$NAME: N-(oleoyl)-ceramide
CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C36H69NO3
CH$EXACT_MASS: 563.5277
CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1
CH$LINK: CAS
5966-28-9
CH$LINK: CHEBI
77996
CH$LINK: LIPIDMAPS
LMSP02010003
CH$LINK: PUBCHEM
CID:5283563
CH$LINK: INCHIKEY
OBFSLMQLPNKVRW-RHPAUOISSA-N
CH$LINK: CHEMSPIDER
4446676
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1699
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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 622.5435
MS$FOCUSED_ION: PRECURSOR_M/Z 622.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 350890
MS$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$SPLASH: splash10-0bt9-0089020000-fbd5ce062b19334355e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0268 C5H4O- 1 80.0268 0.57
80.0862 C3H12O2- 1 80.0843 23.56
83.0484 C5H7O- 1 83.0502 -21.71
84.0451 C4H6NO- 1 84.0455 -4.96
96.514 H66NO- 1 96.515 -10.09
97.0654 C6H9O- 1 97.0659 -5.54
97.1062 H17O5- 1 97.1081 -19.84
100.2403 C3H32O2- 1 100.2408 -5.18
103.0996 C5H13NO- 2 103.1003 -6.35
109.0635 C7H9O- 1 109.0659 -21.61
111.0807 C7H11O- 1 111.0815 -7.36
113.3422 C3H45O2- 1 113.3425 -2.48
125.0995 C8H13O- 1 125.0972 18.26
139.1119 C9H15O- 1 139.1128 -6.47
142.0257 C6H6O4- 1 142.0272 -10.12
165.2127 C9H27NO- 1 165.2098 17.34
194.2111 C7H30O5- 2 194.2099 6.08
196.3017 C12H38N- 2 196.301 3.91
205.5105 C5H67NO4- 1 205.5076 14.55
208.2645 C12H34NO- 2 208.2646 -0.32
213.4557 C9H59NO2- 2 213.4551 2.48
225.2227 C15H29O- 1 225.2224 1.5
233.4965 C13H63N- 2 233.4966 -0.29
235.2065 C16H27O- 1 235.2067 -0.93
237.2229 C16H29O- 1 237.2224 2.27
238.2245 C16H30O- 1 238.2302 -23.93
239.2377 C16H31O- 1 239.238 -1.26
240.2455 C16H32O- 1 240.2459 -1.55
242.0905 C15H14O3- 1 242.0948 -18.11
245.2271 C18H29- 1 245.2275 -1.4
249.2207 C17H29O- 1 249.2224 -6.77
250.2524 C14H34O3- 2 250.2513 4.22
255.2295 C16H31O2- 1 255.233 -13.6
261.221 C18H29O- 1 261.2224 -5.44
263.2386 C18H31O- 1 263.238 2.2
264.2432 C18H32O- 1 264.2459 -10.01
265.2596 C14H35NO3- 2 265.2622 -10.15
266.2481 C17H32NO- 2 266.2489 -3.12
267.25 C14H35O4- 1 267.2541 -15.45
268.2657 C17H34NO- 2 268.2646 4.25
269.2678 C14H37O4- 2 269.2697 -7.21
272.5017 C12H66NO3- 2 272.5048 -11.49
278.2558 C19H34O- 2 278.2615 -20.61
279.2688 C19H35O- 1 279.2693 -2.06
280.2647 C18H34NO- 2 280.2646 0.42
281.2503 C18H33O2- 2 281.2486 5.94
282.2507 C18H34O2- 2 282.2564 -20.41
282.2812 C18H36NO- 2 282.2802 3.43
294.2781 C16H38O4- 2 294.2776 1.79
295.2636 C19H35O2- 1 295.2643 -2.33
298.2759 C18H36NO2- 2 298.2752 2.39
299.1165 C17H17NO4- 1 299.1163 0.74
299.1451 C22H19O- 1 299.1441 3.08
304.2662 C20H34NO- 2 304.2646 5.21
304.3264 C18H42NO2- 2 304.3221 14.07
304.3586 C19H46NO- 2 304.3585 0.43
304.5212 C17H68O2- 1 304.5225 -4.05
305.1045 C19H15NO3- 2 305.1057 -4.1
305.2468 C20H33O2- 1 305.2486 -5.86
306.2804 C20H36NO- 2 306.2802 0.57
307.2847 C17H39O4- 2 307.2854 -2.27
307.3571 C19H47O2- 1 307.3582 -3.44
309.0495 C21H9O3- 2 309.0557 -20.09
310.1127 C18H16NO4- 1 310.1085 13.66
311.0557 C20H9NO3- 2 311.0588 -9.81
316.2582 C18H36O4- 2 316.2619 -11.74
320.2609 C20H34NO2- 2 320.2595 4.28
320.3171 C18H42NO3- 1 320.317 0.39
321.2631 C17H37O5- 3 321.2646 -4.76
322.275 C20H36NO2- 2 322.2752 -0.42
324.2886 C17H40O5- 3 324.2881 1.37
336.2885 C18H40O5- 3 336.2881 1.23
337.3151 C22H41O2- 2 337.3112 11.46
339.0649 C22H11O4- 2 339.0663 -4.19
340.2912 C20H38NO3- 2 340.2857 15.98
344.0201 C26H2NO- 3 344.0142 17.07
350.4936 C20H64NO2- 2 350.4943 -1.79
362.1779 C23H24NO3- 1 362.1762 4.78
363.2822 C22H37NO3- 2 363.2779 11.95
370.2252 C27H30O- 2 370.2302 -13.59
419.5027 C24H67O4- 2 419.5045 -4.15
420.5612 C29H72- 2 420.564 -6.47
425.9875 C29NO4- 2 425.9833 10.01
428.081 C32H12O2- 2 428.0843 -7.7
487.4947 C30H65NO3- 2 487.497 -4.63
488.4837 C33H62NO- 2 488.4837 0
502.4238 C32H56NO3- 2 502.4266 -5.59
502.5015 C34H64NO- 3 502.4993 4.37
502.5409 C28H72NO5- 4 502.5416 -1.44
503.4992 C31H67O4- 3 503.5045 -10.58
514.5007 C35H64NO- 3 514.4993 2.62
515.504 C32H67O4- 3 515.5045 -0.89
516.513 C32H68O4- 2 516.5123 1.25
520.4375 C32H58NO4- 3 520.4371 0.67
526.4927 C33H66O4- 3 526.4967 -7.53
530.4961 C35H64NO2- 3 530.4943 3.42
531.4978 C32H67O5- 3 531.4994 -3.02
532.51 C35H66NO2- 3 532.5099 0.11
533.5167 C35H67NO2- 2 533.5177 -1.84
541.0859 C36H15NO5- 1 541.0956 -17.94
541.3142 C35H43NO4- 1 541.3198 -10.3
548.5675 C37H72O2- 1 548.5538 24.99
562.5174 C36H68NO3- 1 562.5205 -5.49
563.5242 C36H69NO3- 1 563.5283 -7.35
572.4605 C36H62NO4- 1 572.4684 -13.83
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
80.0268 235.7 10
80.0862 28.3 1
83.0484 150.4 6
84.0451 106.1 4
96.514 26.9 1
97.0654 458.4 19
97.1062 25.2 1
100.2403 113 4
103.0996 33 1
109.0635 82.9 3
111.0807 255.3 10
113.3422 26.2 1
125.0995 30 1
139.1119 127.1 5
142.0257 52.9 2
165.2127 36.1 1
194.2111 29.3 1
196.3017 41.4 1
205.5105 24.2 1
208.2645 29.1 1
213.4557 37.3 1
225.2227 174.8 7
233.4965 31 1
235.2065 443.9 18
237.2229 8301.2 352
238.2245 394.1 16
239.2377 428.6 18
240.2455 103.6 4
242.0905 30.4 1
245.2271 217.4 9
249.2207 127.1 5
250.2524 218.1 9
255.2295 101.3 4
261.221 191.9 8
263.2386 9283 394
264.2432 307.3 13
265.2596 257.5 10
266.2481 941 39
267.25 224.4 9
268.2657 918.9 39
269.2678 141.8 6
272.5017 39.3 1
278.2558 51.3 2
279.2688 476.7 20
280.2647 2265.9 96
281.2503 2330.3 98
282.2507 249.2 10
282.2812 134.1 5
294.2781 131.6 5
295.2636 131 5
298.2759 47.2 2
299.1165 58.6 2
299.1451 27.3 1
304.2662 162.1 6
304.3264 42.8 1
304.3586 35.6 1
304.5212 54.2 2
305.1045 39.8 1
305.2468 33.4 1
306.2804 23525.9 999
307.2847 2329.5 98
307.3571 159.2 6
309.0495 60.6 2
310.1127 25 1
311.0557 56 2
316.2582 52.2 2
320.2609 56.4 2
320.3171 31.3 1
321.2631 145.5 6
322.275 2447.7 103
324.2886 200 8
336.2885 32.8 1
337.3151 29.4 1
339.0649 27.2 1
340.2912 93.4 3
344.0201 26.2 1
350.4936 83.1 3
362.1779 68.9 2
363.2822 34.2 1
370.2252 99.3 4
419.5027 26 1
420.5612 52.2 2
425.9875 35.5 1
428.081 34.9 1
487.4947 58.8 2
488.4837 55 2
502.4238 44.5 1
502.5015 109.4 4
502.5409 58.3 2
503.4992 42.5 1
514.5007 2953.3 125
515.504 843.1 35
516.513 54.4 2
520.4375 70.1 2
526.4927 74.1 3
530.4961 1166.5 49
531.4978 291.1 12
532.51 2066.9 87
533.5167 503.4 21
541.0859 35.3 1
541.3142 27.2 1
548.5675 28.8 1
562.5174 623 26
563.5242 162.3 6
572.4605 46.1 1
//
