ACCESSION: MSBNK-Antwerp_Univ-METOX_N102106_FB57
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2022.04.07
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-752
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 209697
MS$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$SPLASH: splash10-03di-0090000000-3706de0ae8aca99b6b36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0654 C4H8N+ 1 70.0651 3.27
73.029 C3H5O2+ 1 73.0284 8.03
79.0553 C6H7+ 1 79.0542 13.44
80.0507 C5H6N+ 1 80.0495 15.89
81.0325 C5H5O+ 1 81.0335 -12.27
81.0696 C6H9+ 1 81.0699 -3.42
82.0655 C5H8N+ 1 82.0651 4.74
85.0279 C4H5O2+ 1 85.0284 -6.41
93.0701 C7H9+ 1 93.0699 2.25
95.0869 C7H11+ 1 95.0855 13.94
97.0287 C5H5O2+ 1 97.0284 2.94
97.101 C7H13+ 1 97.1012 -1.38
107.0871 C8H11+ 1 107.0855 14.95
109.1028 C8H13+ 1 109.1012 14.48
111.1193 C8H15+ 1 111.1168 21.99
115.0405 C8H5N+ 2 115.0417 -10.17
121.1006 C9H13+ 1 121.1012 -4.87
127.1122 C8H15O+ 1 127.1117 3.54
135.1145 C10H15+ 1 135.1168 -17.42
137.1307 C10H17+ 1 137.1325 -12.95
144.1368 C5H20O4+ 2 144.1356 8.54
145.0511 C9H7NO+ 2 145.0522 -7.95
149.1313 C11H17+ 1 149.1325 -7.77
168.1367 C7H20O4+ 2 168.1356 6.3
211.204 C14H27O+ 2 211.2056 -8
252.2691 C17H34N+ 4 252.2686 1.95
253.2696 C6H39NO8+ 3 253.267 10.28
256.9607 C4H3NO12+ 2 256.965 -16.63
264.2695 C18H34N+ 5 264.2686 3.51
265.2726 H43NO13+ 4 265.2729 -0.96
282.28 C18H36NO+ 4 282.2791 3.09
283.2819 C15H39O4+ 4 283.2843 -8.46
321.0248 C14H9O9+ 5 321.0241 2.23
378.3738 C25H48NO+ 4 378.373 2.01
379.3765 C22H51O4+ 5 379.3782 -4.38
383.0848 C16H17NO10+ 7 383.0847 0.26
390.3716 C23H50O4+ 5 390.3704 3.12
391.3739 C15H53NO9+ 5 391.3715 6.28
392.3878 C26H50NO+ 5 392.3887 -2.33
408.3838 C26H50NO2+ 5 408.3836 0.45
409.389 C23H53O5+ 7 409.3888 0.57
413.2663 C26H37O4+ 6 413.2686 -5.71
460.9442 C21HO13+ 1 460.9412 6.54
551.2238 C38H31O4+ 6 551.2217 3.75
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
70.0654 175.1 4
73.029 266.4 7
79.0553 119.6 3
80.0507 77.6 2
81.0325 98.3 2
81.0696 379.5 10
82.0655 353.4 9
85.0279 603.9 16
93.0701 39.8 1
95.0869 629 17
97.0287 52 1
97.101 261.9 7
107.0871 71.3 1
109.1028 121.6 3
111.1193 137.1 3
115.0405 154.6 4
121.1006 163.3 4
127.1122 108.3 3
135.1145 158.7 4
137.1307 94.6 2
144.1368 965.3 26
145.0511 299.4 8
149.1313 188.5 5
168.1367 259.1 7
211.204 159 4
252.2691 3834.1 106
253.2696 349.8 9
256.9607 44.3 1
264.2695 35967.2 999
265.2726 2420.4 67
282.28 5117.8 142
283.2819 462.8 12
321.0248 111.6 3
378.3738 655.2 18
379.3765 118.1 3
383.0848 117.2 3
390.3716 545.4 15
391.3739 209.3 5
392.3878 241.8 6
408.3838 971.4 26
409.389 218.4 6
413.2663 54 1
460.9442 87.2 2
551.2238 150.3 4
//
