ACCESSION: MSBNK-Antwerp_Univ-METOX_N102106_F638
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1063
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 750.5016
MS$FOCUSED_ION: PRECURSOR_M/Z 750.4998
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 218183
MS$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$SPLASH: splash10-0a59-0021900400-6507d71f1fb371bc59e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0298 C3H5O2+ 1 73.0284 19.39
85.0274 C4H5O2+ 1 85.0284 -12.27
144.1383 C8H18NO+ 2 144.1383 -0.05
168.1352 C7H20O4+ 2 168.1356 -2.23
247.2431 C18H31+ 4 247.242 4.37
252.2688 C17H34N+ 4 252.2686 0.93
264.2692 C18H34N+ 5 264.2686 2.2
265.2727 H43NO13+ 4 265.2729 -0.72
265.4619 C13H61O3+ 3 265.4615 1.58
282.2787 C18H36NO+ 4 282.2791 -1.42
365.122 C18H21O8+ 6 365.1231 -2.88
376.2582 C23H36O4+ 5 376.2608 -6.89
378.3738 C25H48NO+ 4 378.373 1.98
390.3728 C26H48NO+ 5 390.373 -0.58
391.3774 C23H51O4+ 6 391.3782 -1.97
391.5205 C27H67+ 5 391.5237 -8.18
392.3894 C26H50NO+ 4 392.3887 1.7
393.3847 C12H57O12+ 5 393.3845 0.64
398.2381 C17H36NO9+ 6 398.2385 -0.95
408.3843 C26H50NO2+ 5 408.3836 1.74
409.3876 C23H53O5+ 7 409.3888 -2.87
426.3956 C26H52NO3+ 6 426.3942 3.36
427.3969 C23H55O6+ 6 427.3993 -5.61
428.3253 C13H50NO13+ 7 428.3277 -5.64
491.4104 C31H55O4+ 6 491.4095 1.92
522.3822 C23H56NO11+ 8 522.3848 -4.98
570.4361 C32H60NO7+ 5 570.4364 -0.64
571.44 C29H63O10+ 6 571.4416 -2.77
572.1675 C32H28O10+ 4 572.1677 -0.32
585.971 C30H4NO13+ 6 585.9677 5.67
588.4034 C38H54NO4+ 6 588.4047 -2.21
588.4398 C36H60O6+ 6 588.4384 2.23
589.4499 C29H65O11+ 5 589.4521 -3.79
732.4902 C38H70NO12+ 1 732.4893 1.29
733.4945 C38H71NO12+ 1 733.4971 -3.49
734.5057 C38H72NO12+ 1 734.5049 1.05
750.5033 C38H72NO13+ 1 750.4998 4.66
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
73.0298 109.3 4
85.0274 94 3
144.1383 123.3 5
168.1352 93.5 3
247.2431 134.3 5
252.2688 580.4 23
264.2692 5408 222
265.2727 256.1 10
265.4619 35.3 1
282.2787 658.7 27
365.122 49 2
376.2582 70.3 2
378.3738 356 14
390.3728 2531.1 104
391.3774 418.7 17
391.5205 58.6 2
392.3894 172.7 7
393.3847 65 2
398.2381 47.7 1
408.3843 24251.9 999
409.3876 2825.6 116
426.3956 2587.8 106
427.3969 224.6 9
428.3253 54.6 2
491.4104 132.9 5
522.3822 163.1 6
570.4361 947.1 39
571.44 255.4 10
572.1675 49 2
585.971 120.2 4
588.4034 118.1 4
588.4398 76.2 3
589.4499 98.1 4
732.4902 11415.3 470
733.4945 2895 119
734.5057 28.2 1
750.5033 861.6 35
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