ACCESSION: MSBNK-Antwerp_Univ-METOX_N101931_187B
RECORD_TITLE: N-Heptadecanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1683
AC$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 610.5434
MS$FOCUSED_ION: PRECURSOR_M/Z 610.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 337380
MS$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$SPLASH: splash10-0006-0090000000-9b31a3cbe3de03cc9fc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0292 C2H5NO3- 1 91.0275 18.86
95.0496 C6H7O- 1 95.0502 -6.59
136.397 C6H50N- 1 136.3949 15.4
154.2049 C4H28NO4- 1 154.2024 16.49
167.2701 C3H37NO5- 1 167.2677 14.48
187.4752 C8H61NO- 2 187.4759 -3.34
194.3902 C12H50- 1 194.3918 -8.05
201.046 C11H7NO3- 1 201.0431 14.03
225.2217 C15H29O- 1 225.2224 -3.04
235.2056 C16H27O- 1 235.2067 -4.87
237.2225 C16H29O- 1 237.2224 0.65
238.2249 C16H30O- 1 238.2302 -22.34
239.2342 C16H31O- 1 239.238 -16.25
240.2359 C15H30NO- 2 240.2333 11.02
249.2189 C17H29O- 1 249.2224 -13.96
250.0797 C20H10- 2 250.0788 3.74
250.1843 C15H24NO2- 2 250.1813 12.01
251.2393 C17H31O- 1 251.238 4.84
252.242 C17H32O- 1 252.2459 -15.31
252.4914 C13H64O2- 1 252.4912 0.73
253.2504 C17H33O- 1 253.2537 -13.12
253.5072 C9H67NO4- 1 253.5076 -1.3
255.2226 C15H29NO2- 2 255.2204 8.68
255.5091 C13H67O2- 1 255.5147 -21.73
256.0907 C19H12O- 1 256.0894 5.22
261.2174 C18H29O- 1 261.2224 -19.06
263.2374 C18H31O- 1 263.238 -2.46
264.2443 C18H32O- 1 264.2459 -6
266.2116 C16H28NO2- 2 266.2126 -3.72
266.2492 C17H32NO- 2 266.2489 0.83
266.5672 C15H72N- 1 266.567 0.74
267.2693 C18H35O- 1 267.2693 -0.04
268.2665 C17H34NO- 2 268.2646 7
269.2518 C17H33O2- 2 269.2486 11.76
270.2532 C17H34O2- 1 270.2564 -12.09
280.2554 C14H34NO4- 2 280.2493 21.62
282.2775 C15H38O4- 2 282.2776 -0.24
283.2785 C14H37NO4- 2 283.2728 20.07
284.442 C12H60O5- 3 284.4446 -9.21
292.2641 C19H34NO- 2 292.2646 -1.69
292.4469 C14H60O4- 2 292.4497 -9.48
292.4698 C14H62NO3- 2 292.4735 -12.58
292.5169 C16H68O2- 2 292.5225 -19.11
292.5537 C17H72O- 1 292.5589 -17.81
293.0405 C24H5- 2 293.0397 2.93
294.2811 C19H36NO- 2 294.2802 2.89
295.2831 C16H39O4- 2 295.2854 -7.73
296.443 C13H60O5- 3 296.4446 -5.39
305.3264 C15H45O5- 3 305.3272 -2.73
305.3619 C16H49O4- 2 305.3636 -5.52
308.2573 C16H36O5- 3 308.2568 1.47
309.2696 C19H35NO2- 2 309.2673 7.44
310.2747 C19H36NO2- 2 310.2752 -1.31
311.2785 C16H39O5- 3 311.2803 -5.77
312.2897 C19H38NO2- 3 312.2908 -3.57
320.2962 C21H38NO- 2 320.2959 1.05
322.2753 C20H36NO2- 2 322.2752 0.47
325.2875 C24H37- 2 325.2901 -7.99
328.2135 C17H30NO5- 3 328.2129 1.55
336.1614 C21H22NO3- 1 336.1605 2.48
345.1325 C26H17O- 2 345.1285 11.53
347.0466 C27H7O- 1 347.0502 -10.4
347.2693 C18H37NO5- 3 347.2677 4.47
369.2819 C25H37O2- 2 369.2799 5.45
379.5236 C26H67- 3 379.5248 -3.29
398.1491 C26H22O4- 3 398.1524 -8.21
408.2752 C23H38NO5- 4 408.2755 -0.76
409.4686 C21H63NO5- 4 409.4712 -6.19
410.1295 C30H18O2- 1 410.1312 -4.21
429.1176 C32H15NO- 2 429.1159 3.94
457.2602 C30H35NO3- 2 457.2622 -4.56
463.3051 C30H41NO3- 2 463.3092 -8.89
463.4884 C32H63O- 2 463.4884 -0.19
465.4333 C33H55N- 3 465.434 -1.44
475.4885 C33H63O- 2 475.4884 0.21
490.5017 C33H64NO- 3 490.4993 4.74
491.4849 C33H63O2- 2 491.4834 3.13
499.2189 C34H29NO3- 2 499.2153 7.32
499.3038 C37H39O- 2 499.3006 6.3
502.4998 C34H64NO- 3 502.4993 1.01
503.5023 C31H67O4- 3 503.5045 -4.25
504.0811 C37H12O3- 2 504.0792 3.79
518.4938 C34H64NO2- 2 518.4943 -0.97
519.4975 C31H67O5- 3 519.4994 -3.7
520.5099 C34H66NO2- 3 520.5099 0.08
521.5224 C34H67NO2- 3 521.5177 9.03
523.1896 C36H27O4- 2 523.1915 -3.67
523.5324 C34H69NO2- 2 523.5334 -1.81
532.5103 C35H66NO2- 3 532.5099 0.73
549.2487 C35H35NO5- 1 549.2521 -6.22
550.5181 C35H68NO3- 1 550.5205 -4.23
551.4667 C34H63O5- 3 551.4681 -2.5
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
91.0292 29.4 1
95.0496 154 6
136.397 26.6 1
154.2049 30.4 1
167.2701 51.1 2
187.4752 34.8 1
194.3902 27 1
201.046 38.1 1
225.2217 237.3 9
235.2056 314 12
237.2225 7887.9 320
238.2249 910 37
239.2342 210 8
240.2359 59.2 2
249.2189 163.4 6
250.0797 25.9 1
250.1843 31.8 1
251.2393 7368.9 299
252.242 697 28
252.4914 67 2
253.2504 33.6 1
253.5072 54.8 2
255.2226 87.1 3
255.5091 50 2
256.0907 45.8 1
261.2174 112.2 4
263.2374 2666.9 108
264.2443 138.4 5
266.2116 141.2 5
266.2492 766.9 31
266.5672 42.9 1
267.2693 652.4 26
268.2665 4695.3 190
269.2518 2005.8 81
270.2532 380.3 15
280.2554 36 1
282.2775 79 3
283.2785 126.8 5
284.442 43.5 1
292.2641 121 4
292.4469 56.4 2
292.4698 36.9 1
292.5169 50 2
292.5537 33.3 1
293.0405 83.1 3
294.2811 24563.7 999
295.2831 2078.1 84
296.443 50.5 2
305.3264 258.1 10
305.3619 46.4 1
308.2573 375.8 15
309.2696 112.6 4
310.2747 2896.8 117
311.2785 279.1 11
312.2897 172.1 6
320.2962 38.7 1
322.2753 79.2 3
325.2875 35.9 1
328.2135 40.8 1
336.1614 29.6 1
345.1325 31 1
347.0466 89 3
347.2693 27.4 1
369.2819 43 1
379.5236 26.9 1
398.1491 34.1 1
408.2752 54 2
409.4686 33.7 1
410.1295 35.3 1
429.1176 47.9 1
457.2602 25.7 1
463.3051 41.8 1
463.4884 116.2 4
465.4333 96.4 3
475.4885 80.7 3
490.5017 79.9 3
491.4849 134.2 5
499.2189 60.5 2
499.3038 31.1 1
502.4998 2066.7 84
503.5023 202.9 8
504.0811 27.6 1
518.4938 1089.3 44
519.4975 311.4 12
520.5099 1768.2 71
521.5224 325.8 13
523.1896 82.3 3
523.5324 93 3
532.5103 38 1
549.2487 27 1
550.5181 190.7 7
551.4667 47.6 1
//
