ACCESSION: MSBNK-Antwerp_Univ-METOX_N102106_EF88
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-752
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$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 256.9651
MS$FOCUSED_ION: PRECURSOR_M/Z 750.4998
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 178893
MS$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$SPLASH: splash10-0bt9-0082900200-a5c144fdfa93a1d98711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0659 C5H8N+ 1 82.0651 9.35
83.0842 C6H11+ 1 83.0855 -15.77
97.0286 C5H5O2+ 1 97.0284 2.03
109.0988 C8H13+ 1 109.1012 -21.68
127.0393 C6H7O3+ 2 127.039 2.91
144.1362 C5H20O4+ 2 144.1356 3.76
145.0491 C6H9O4+ 2 145.0495 -2.66
149.1304 C11H17+ 1 149.1325 -13.81
211.2069 C14H27O+ 2 211.2056 5.82
247.2406 C3H37NO10+ 4 247.2412 -2.44
252.2685 C17H34N+ 4 252.2686 -0.11
264.2693 C18H34N+ 5 264.2686 2.82
265.2715 H43NO13+ 4 265.2729 -5.26
266.466 C13H62O3+ 4 266.4693 -12.55
282.2793 C18H36NO+ 4 282.2791 0.73
283.2841 C15H39O4+ 4 283.2843 -0.65
378.3738 C25H48NO+ 4 378.373 1.92
379.3772 C22H51O4+ 5 379.3782 -2.6
390.3743 C26H48NO+ 4 390.373 3.34
391.3763 C23H51O4+ 5 391.3782 -4.79
392.3927 C16H56O9+ 6 392.3919 2.05
399.245 C17H37NO9+ 5 399.2463 -3.25
408.3845 C26H50NO2+ 4 408.3836 2.07
409.3872 C23H53O5+ 7 409.3888 -3.85
426.3891 C23H54O6+ 6 426.3915 -5.49
457.9639 C26H2O9+ 4 457.9693 -11.88
570.4338 C29H62O10+ 5 570.4337 0.07
571.4368 C36H59O5+ 7 571.4357 1.97
605.1856 C32H31NO11+ 2 605.1892 -5.94
606.3832 C30H56NO11+ 5 606.3848 -2.65
732.4901 C38H70NO12+ 1 732.4893 1.13
733.494 C38H71NO12+ 1 733.4971 -4.24
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
82.0659 378 21
83.0842 71.4 4
97.0286 87 5
109.0988 81 4
127.0393 150.5 8
144.1362 522.1 30
145.0491 164.8 9
149.1304 32 1
211.2069 283.4 16
247.2406 237.5 13
252.2685 984.1 57
264.2693 13161.8 763
265.2715 1057.7 61
266.466 47.5 2
282.2793 1394.1 80
283.2841 164 9
378.3738 877.3 50
379.3772 112.6 6
390.3743 3623.2 210
391.3763 497.7 28
392.3927 187 10
399.245 68 3
408.3845 17227.3 999
409.3872 1908.5 110
426.3891 237.3 13
457.9639 86.3 5
570.4338 752.2 43
571.4368 125.1 7
605.1856 50.5 2
606.3832 147.3 8
732.4901 3923.6 227
733.494 1103.4 63
//
