ACCESSION: MSBNK-Antwerp_Univ-METOX_N102114_E098
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 171-734
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$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 772.4839
MS$FOCUSED_ION: PRECURSOR_M/Z 732.4893
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11199
MS$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$SPLASH: splash10-001i-0002100900-adf49447ef2b5d8e63d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
171.1382 C10H19O2+ 1 171.138 1.71
264.266 C15H36O3+ 3 264.2659 0.28
344.9771 C14H3NO10+ 2 344.9751 5.65
374.3263 C21H44NO4+ 6 374.3265 -0.45
390.3721 C26H48NO+ 5 390.373 -2.38
392.3875 C26H50NO+ 5 392.3887 -3.07
408.3835 C26H50NO2+ 5 408.3836 -0.19
409.3836 C30H49+ 6 409.3829 1.66
486.9911 C34HNO4+ 6 486.99 2.17
570.4233 C28H60NO10+ 6 570.4212 3.75
616.4457 C33H62NO9+ 5 616.4419 6.21
732.4886 C38H70NO12+ 1 732.4893 -0.92
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
171.1382 91.5 64
264.266 41.6 29
344.9771 50.5 35
374.3263 66.9 47
390.3721 189.4 134
392.3875 77.1 54
408.3835 68 48
409.3836 52.2 37
486.9911 60.7 43
570.4233 34 24
616.4457 56.4 40
732.4886 1408.4 999
//
