ACCESSION: MSBNK-Antwerp_Univ-METOX_N102116_2347
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 109-791
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min
AC$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 772.483
MS$FOCUSED_ION: PRECURSOR_M/Z 772.4818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 174467
MS$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$SPLASH: splash10-00di-0001000900-95bade665a0bfe40d362
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
181.0819 C8H14NaO3+ 4 181.0835 -8.83
203.0507 C15H7O+ 6 203.0491 7.9
207.0269 C8H8NaO5+ 6 207.0264 2.53
221.0843 C3H18NaO9+ 7 221.0843 0.06
245.0592 C2H15NO12+ 5 245.0589 1.2
259.0797 C9H16NaO7+ 7 259.0788 3.5
262.9764 C3H5NO13+ 6 262.9755 3.08
272.1139 C12H18NO6+ 8 272.1129 3.94
305.0828 C22H11NO+ 8 305.0835 -2.42
347.0943 C24H13NO2+ 8 347.0941 0.57
348.0958 C19H17NaO5+ 11 348.0968 -2.95
365.1042 C24H15NO3+ 10 365.1046 -1.28
366.1065 C19H19NaO6+ 9 366.1074 -2.5
388.2016 C24H29NaO3+ 12 388.2009 1.85
398.2391 C17H36NO9+ 12 398.2385 1.59
406.9856 C14H8NaO13+ 11 406.9857 -0.26
448.3816 C18H56O11+ 13 448.3817 -0.36
490.3844 C25H55NaO7+ 13 490.384 0.84
576.4158 C36H57NaO4+ 14 576.4149 1.55
592.4118 C38H56O5+ 13 592.4122 -0.65
610.4288 C32H61NNaO8+ 12 610.4289 -0.18
611.4326 C29H64NaO11+ 11 611.4341 -2.35
675.0911 C38H20NaO11+ 4 675.0898 1.97
754.4722 C38H69NNaO12+ 1 754.4712 1.28
755.4812 C38H70NNaO12+ 1 755.479 2.83
772.4821 C38H71NNaO13+ 1 772.4818 0.5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
181.0819 38.6 1
203.0507 169.7 5
207.0269 201.3 6
221.0843 262.4 8
245.0592 72.1 2
259.0797 90 2
262.9764 69 2
272.1139 95.7 3
305.0828 207 6
347.0943 846.8 27
348.0958 123 4
365.1042 1693.1 55
366.1065 202.4 6
388.2016 41.8 1
398.2391 545.3 17
406.9856 73.3 2
448.3816 101.1 3
490.3844 81.2 2
576.4158 39.7 1
592.4118 87.4 2
610.4288 2446.6 79
611.4326 256.2 8
675.0911 101.1 3
754.4722 121 3
755.4812 66.3 2
772.4821 30713.5 999
//
