ACCESSION: MSBNK-Antwerp_Univ-METOX_N102114_1273
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-734
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$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$FOCUSED_ION: BASE_PEAK 750.502
MS$FOCUSED_ION: PRECURSOR_M/Z 732.4893
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16249
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$SPLASH: splash10-01q9-0195300500-f56cd1d580ce2890acc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0485 C6H7O+ 1 95.0491 -7.13
  131.0671 C6H11O3+ 1 131.0703 -24.18
  149.1322 C11H17+ 1 149.1325 -2.13
  252.2686 C17H34N+ 4 252.2686 0.11
  257.2449 CH39NO12+ 3 257.2467 -6.86
  264.2677 C18H34N+ 3 264.2686 -3.16
  282.28 C18H36NO+ 4 282.2791 3.04
  331.9718 C21O5+ 3 331.974 -6.75
  353.2112 C23H29O3+ 5 353.2111 0.13
  378.3784 C18H52NO6+ 6 378.3789 -1.33
  390.3753 C16H54O9+ 5 390.3762 -2.27
  392.3803 C15H54NO9+ 6 392.3793 2.56
  408.386 C16H56O10+ 6 408.3868 -2.01
  414.2326 C17H36NO10+ 6 414.2334 -1.84
  732.4901 C38H70NO12+ 1 732.4893 1.15
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  95.0485 33.5 31
  131.0671 169.8 158
  149.1322 96.1 89
  252.2686 127.7 119
  257.2449 30.7 28
  264.2677 1070.2 999
  282.28 272.2 254
  331.9718 96.3 89
  353.2112 106.7 99
  378.3784 51.4 47
  390.3753 587.5 548
  392.3803 64.4 60
  408.386 458.3 427
  414.2326 43.4 40
  732.4901 920.4 859
//