ACCESSION: MSBNK-Antwerp_Univ-METOX_N102126_9C9C
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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 1021
CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine
CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder
CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C38H71NO13
CH$EXACT_MASS: 749.4925
CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O
CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1
CH$LINK: PUBCHEM
CID:136212682
CH$LINK: INCHIKEY
JUCWRRXMPGRQOG-BHOUECFLSA-N
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1696
AC$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 748.4868
MS$FOCUSED_ION: PRECURSOR_M/Z 748.4853
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 116366
MS$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$SPLASH: splash10-00di-9610100000-e4430c96626666562977
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.014 C3H3O2- 1 71.0139 2.5
73.0301 C3H5O2- 1 73.0295 7.99
81.0352 C5H5O- 1 81.0346 7.46
81.2214 C3H29O- 1 81.2224 -12.07
83.0138 C4H3O2- 1 83.0139 -1.22
85.029 C4H5O2- 1 85.0295 -5.92
85.0521 C4H7NO- 2 85.0533 -13.71
87.0075 C3H3O3- 1 87.0088 -14.87
89.0243 C3H5O3- 1 89.0244 -1.19
95.0151 C5H3O2- 1 95.0139 12.99
97.0289 C5H5O2- 1 97.0295 -5.96
97.0493 C2H9O4- 1 97.0506 -13.33
99.0083 C4H3O3- 1 99.0088 -4.57
101.0248 C4H5O3- 2 101.0244 3.95
109.1241 C5H17O2- 1 109.1234 6.47
111.0076 C5H3O3- 1 111.0088 -10.41
113.024 C5H5O3- 1 113.0244 -3.39
115.0387 C5H7O3- 1 115.0401 -11.8
119.0344 C4H7O4- 1 119.035 -4.64
119.2798 H39O5- 1 119.2803 -3.93
125.1895 C7H25O- 1 125.1911 -12.4
129.0554 C6H9O3- 2 129.0557 -2.56
131.0325 C5H7O4- 1 131.035 -18.61
133.1229 C7H17O2- 1 133.1234 -3.93
136.0421 C7H6NO2- 1 136.0404 12.25
142.1251 C8H16NO- 1 142.1237 9.31
143.0352 C6H7O4- 2 143.035 1.33
143.1083 C8H15O2- 1 143.1078 3.73
143.1481 C2H23O6- 1 143.15 -13.39
143.1741 C2H25NO5- 1 143.1738 1.76
155.1802 C11H23- 1 155.1805 -1.79
156.4532 C4H60O3- 1 156.4548 -10.23
160.5446 C5H70NO- 1 160.5463 -10.68
161.0419 C13H5- 2 161.0397 13.68
168.1391 C10H18NO- 3 168.1394 -1.46
168.1928 C5H28O5- 2 168.1942 -8.32
170.3124 H44NO7- 1 170.3123 0.24
172.4877 C8H62N- 2 172.4888 -6.39
179.055 C6H11O6- 2 179.0561 -6.39
184.1307 C7H20O5- 2 184.1316 -5.22
184.5313 C3H70NO4- 1 184.531 1.26
203.0544 C8H11O6- 4 203.0561 -8.44
221.0647 C8H13O7- 4 221.0667 -9.01
222.0701 C15H10O2- 3 222.0686 6.54
223.1726 C14H23O2- 2 223.1704 10.22
237.2208 CH35NO11- 3 237.2216 -3.33
248.9722 C3H5O13- 3 248.9736 -5.6
263.2348 C3H37NO11- 4 263.2372 -9.03
264.2419 C10H34NO6- 4 264.2392 10.27
266.2461 C14H34O4- 4 266.2463 -0.66
277.255 C19H33O- 3 277.2537 4.55
280.2648 C18H34NO- 4 280.2646 0.62
281.2473 C3H39NO12- 3 281.2478 -1.71
284.9466 C9HO11- 1 284.9524 -20.37
289.9601 C11NO9- 2 289.9579 7.78
298.2684 C22H34- 5 298.2666 6.12
310.3149 C10H46O9- 4 310.3147 0.65
325.2708 C12H39NO8- 5 325.2681 8.37
333.3546 C24H45- 5 333.3527 5.83
346.1339 C11H24NO11- 5 346.1355 -4.63
351.163 C25H21NO- 4 351.1629 0.37
359.944 C14O12- 1 359.9395 12.54
377.3599 C14H51NO9- 5 377.3569 7.91
382.2722 C22H38O5- 7 382.2725 -0.83
392.3477 C29H44- 7 392.3448 7.24
394.373 C15H54O10- 6 394.3722 1.86
395.1103 C29H15O2- 6 395.1078 6.43
395.3666 C14H53NO10- 6 395.3675 -2.22
406.3699 C26H48NO2- 4 406.3691 2.12
411.4857 C21H65NO5- 7 411.4868 -2.76
422.2274 C30H30O2- 6 422.2251 5.42
424.38 C26H50NO3- 6 424.3796 0.79
425.383 C23H53O6- 6 425.3848 -4.22
426.1198 C22H20NO8- 7 426.1194 0.82
471.0211 C21H11O13- 7 471.0205 1.32
472.546 C31H70NO- 1 472.5463 -0.65
486.9745 C27H3O10- 3 486.9732 2.69
490.378 C19H56NO12- 8 490.3808 -5.67
522.999 C30H5NO9- 6 522.997 3.82
568.4157 C36H56O5- 6 568.4133 4.17
601.4708 C37H63NO5- 7 601.4712 -0.57
604.9465 C33HO13- 2 604.9423 6.98
619.1485 C35H25NO10- 4 619.1484 0.15
659.3175 C38H45NO9- 3 659.31 11.35
748.4834 C38H70NO13- 1 748.4853 -2.49
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
71.014 5129.3 999
73.0301 656.6 127
81.0352 342.1 66
81.2214 43 8
83.0138 485 94
85.029 591.6 115
85.0521 48 9
87.0075 280.9 54
89.0243 2730.5 531
95.0151 216.9 42
97.0289 476.9 92
97.0493 74.2 14
99.0083 133.8 26
101.0248 2003.4 390
109.1241 19.6 3
111.0076 89.1 17
113.024 1856.1 361
115.0387 67.3 13
119.0344 311.7 60
119.2798 30.7 5
125.1895 16.7 3
129.0554 166.6 32
131.0325 472.8 92
133.1229 111.7 21
136.0421 60.1 11
142.1251 98.8 19
143.0352 221.5 43
143.1083 569.1 110
143.1481 39.3 7
143.1741 40 7
155.1802 36.1 7
156.4532 28.6 5
160.5446 39 7
161.0419 427.6 83
168.1391 1437.5 279
168.1928 73 14
170.3124 50.2 9
172.4877 39.1 7
179.055 155.7 30
184.1307 171 33
184.5313 67.1 13
203.0544 149.4 29
221.0647 290 56
222.0701 41.3 8
223.1726 25.2 4
237.2208 104.5 20
248.9722 520.3 101
263.2348 498.7 97
264.2419 86.9 16
266.2461 177.9 34
277.255 55.1 10
280.2648 115 22
281.2473 180.1 35
284.9466 52.9 10
289.9601 53.4 10
298.2684 38.6 7
310.3149 18 3
325.2708 23.8 4
333.3546 37.1 7
346.1339 43.5 8
351.163 13.5 2
359.944 65 12
377.3599 106.1 20
382.2722 28.5 5
392.3477 117.6 22
394.373 381.5 74
395.1103 41.5 8
395.3666 81.1 15
406.3699 318.4 62
411.4857 44 8
422.2274 20 3
424.38 1389.1 270
425.383 354.1 68
426.1198 23 4
471.0211 44.5 8
472.546 33 6
486.9745 36.8 7
490.378 35.6 6
522.999 15.4 3
568.4157 65.4 12
601.4708 43.5 8
604.9465 32.2 6
619.1485 28.6 5
659.3175 36.4 7
748.4834 42.7 8
//
