ACCESSION: MSBNK-Antwerp_Univ-METOX_N102126_9CB7
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1665
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 282190
MS$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$SPLASH: splash10-0002-0000000900-a28268aa234c090dafd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0144 C3H3O2- 1 71.0139 8.26
89.0246 C3H5O3- 1 89.0244 1.49
97.0298 C5H5O2- 1 97.0295 3.35
101.0253 C4H5O3- 2 101.0244 9.17
113.0231 C5H5O3- 1 113.0244 -11.95
131.0357 C5H7O4- 2 131.035 5.31
143.0333 C6H7O4- 1 143.035 -11.67
143.1044 H17NO7- 2 143.1011 23.22
144.2214 C3H30NO4- 1 144.218 23.42
157.1213 C9H17O2- 1 157.1234 -13.48
161.0415 C13H5- 2 161.0397 11.64
162.0473 C13H6- 1 162.0475 -1.28
179.0492 C13H7O- 1 179.0502 -5.55
179.1052 C11H15O2- 2 179.1078 -14.33
221.0634 C15H9O2- 3 221.0608 11.72
235.0822 C9H15O7- 3 235.0823 -0.54
248.9694 C10HO8- 2 248.9677 7.05
249.463 C5H63NO7- 3 249.461 7.92
275.1058 C4H21NO12- 3 275.1069 -3.96
287.9749 C9H4O11- 3 287.9759 -3.56
302.2702 C17H36NO3- 4 302.2701 0.28
324.0982 C19H16O5- 6 324.1003 -6.67
350.3495 C16H48NO6- 5 350.3487 2.33
402.4647 C23H62O4- 6 402.4654 -1.6
421.9647 C23H2O9- 4 421.9704 -13.5
424.3779 C23H52O6- 6 424.3769 2.34
424.4998 C15H70NO10- 6 424.5005 -1.81
425.3781 C15H55NO11- 6 425.3781 0
441.4694 C29H61O2- 6 441.4677 3.76
469.38 C17H57O13- 8 469.3805 -1
471.936 C22O13- 1 471.9344 3.34
476.1804 C35H24O2- 7 476.1782 4.68
531.4524 C30H61NO6- 7 531.4504 3.61
568.4213 C32H58NO7- 5 568.4219 -1.07
586.4344 C32H60NO8- 6 586.4324 3.36
587.4412 C32H61NO8- 6 587.4403 1.58
589.3832 C30H55NO10- 6 589.3831 0.16
591.4551 C28H65NO11- 5 591.4563 -2.03
608.506 C37H68O6- 3 608.5021 6.4
672.3614 C33H54NO13- 4 672.3601 1.99
674.1008 C37H22O13- 2 674.1066 -8.59
743.4546 C38H65NO13- 1 743.4461 11.43
744.4415 C38H66NO13- 1 744.454 -16.72
748.4861 C38H70NO13- 1 748.4853 1.11
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
71.0144 174 5
89.0246 1038 29
97.0298 353.8 10
101.0253 368.3 10
113.0231 631.7 18
131.0357 76.3 2
143.0333 378.3 10
143.1044 174 5
144.2214 118 3
157.1213 56 1
161.0415 124.3 3
162.0473 75 2
179.0492 85.3 2
179.1052 51.7 1
221.0634 229.5 6
235.0822 89.4 2
248.9694 268.4 7
249.463 39.3 1
275.1058 119.2 3
287.9749 46.4 1
302.2702 37.6 1
324.0982 87.5 2
350.3495 255.3 7
402.4647 59.6 1
421.9647 35.6 1
424.3779 158 4
424.4998 38 1
425.3781 35.6 1
441.4694 57.8 1
469.38 63 1
471.936 346.5 9
476.1804 72.6 2
531.4524 119.1 3
568.4213 833.3 23
586.4344 1002.6 28
587.4412 41.1 1
589.3832 47.5 1
591.4551 46.1 1
608.506 36.1 1
672.3614 49.1 1
674.1008 147.9 4
743.4546 80.2 2
744.4415 49.5 1
748.4861 34685.6 999
//
