ACCESSION: MSBNK-Antwerp_Univ-METOX_N102126_B8BB
RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1663
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 748.4853
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 154165
MS$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$SPLASH: splash10-0002-2400130900-a2af303f89efd4fa5e46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0132 C3H3O2- 1 71.0139 -9.82
73.0285 C3H5O2- 1 73.0295 -14.05
83.0131 C4H3O2- 1 83.0139 -9.51
89.0248 C3H5O3- 1 89.0244 3.86
90.0492 C7H6- 1 90.0475 18.98
95.0148 C5H3O2- 1 95.0139 9.79
97.028 C5H5O2- 1 97.0295 -15.56
101.0241 C4H5O3- 1 101.0244 -3.46
103.0066 C6HNO- 1 103.0064 2.68
104.2711 C3H36O2- 1 104.2721 -9.12
113.0239 C5H5O3- 1 113.0244 -4.23
119.0343 C4H7O4- 1 119.035 -5.45
123.0128 C9HN- 1 123.0114 11.28
124.3735 C5H48O- 1 124.3711 19.5
125.0612 C7H9O2- 1 125.0608 3.12
125.1645 C2H23NO4- 1 125.1633 9.68
131.3973 H53NO4- 1 131.398 -5.12
142.1201 C5H18O4- 1 142.1211 -6.55
143.033 C6H7O4- 1 143.035 -13.68
143.0785 H15O8- 2 143.0772 8.93
143.1067 C8H15O2- 1 143.1078 -7.45
143.1421 C9H19O- 1 143.1441 -14.07
143.2365 C8H31O- 1 143.238 -10.49
143.3689 C8H47- 1 143.3683 4.1
144.1098 H18NO7- 1 144.1089 6.53
144.15 C9H20O- 1 144.152 -13.5
149.046 C5H9O5- 2 149.0455 3.31
153.3412 C8H43N- 2 153.3401 7.02
160.2131 C3H30NO5- 2 160.2129 0.88
161.0455 C6H9O5- 2 161.0455 -0.12
162.0459 C13H6- 1 162.0475 -10.02
168.1371 C7H20O4- 2 168.1367 2.07
179.5092 C7H65NO- 2 179.5072 11.16
179.5326 C4H69NO3- 1 179.5283 23.81
221.065 C8H13O7- 4 221.0667 -7.55
221.1122 C5H19NO8- 2 221.1116 2.85
222.0681 H16NO12- 2 222.0678 1.45
236.0804 C8H14NO7- 4 236.0776 12.07
248.971 C3H5O13- 3 248.9736 -10.27
249.0166 C15H5O4- 3 249.0193 -10.83
262.3373 C6H48NO8- 3 262.3385 -4.71
262.48 C7H66O7- 3 262.4814 -5.25
263.0731 C20H9N- 4 263.074 -3.67
264.0822 C20H10N- 5 264.0819 1.13
269.3088 C18H39N- 5 269.3088 -0.05
275.3359 C11H47O6- 4 275.3378 -6.94
307.3559 C4H53NO12- 4 307.3573 -4.65
323.0939 C22H13NO2- 5 323.0952 -3.89
331.0246 C19H7O6- 5 331.0248 -0.72
376.3713 C26H48O- 5 376.3711 0.67
418.3653 C24H50O5- 7 418.3664 -2.62
424.3105 C14H48O13- 7 424.31 1.18
424.3784 C26H50NO3- 6 424.3796 -2.83
425.3784 C15H55NO11- 6 425.3781 0.88
433.5213 C25H69O4- 2 433.5201 2.69
440.1243 C27H20O6- 7 440.1265 -5.03
442.3165 C32H42O- 6 442.3241 -17.18
442.3349 C32H42O- 7 442.3241 24.48
460.3342 C17H50NO12- 6 460.3338 0.86
533.1526 C25H27NO12- 6 533.1539 -2.38
534.3646 C27H52NO9- 7 534.3648 -0.37
551.0309 C32H9NO9- 5 551.0283 4.72
568.4217 C32H58NO7- 5 568.4219 -0.3
569.4205 C36H57O5- 6 569.4211 -1.09
586.4328 C32H60NO8- 5 586.4324 0.69
587.4365 C29H63O11- 5 587.4376 -1.9
588.4587 C33H64O8- 7 588.4607 -3.27
628.4316 C38H60O7- 6 628.4345 -4.57
628.4733 C32H68O11- 5 628.4767 -5.41
629.441 C38H61O7- 6 629.4423 -1.99
748.4866 C38H70NO13- 1 748.4853 1.8
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
71.0132 697.3 61
73.0285 536.2 47
83.0131 449.1 39
89.0248 1388.4 123
90.0492 17.2 1
95.0148 159.1 14
97.028 369.1 32
101.0241 1421.8 126
103.0066 29.2 2
104.2711 122.2 10
113.0239 1245 110
119.0343 420.3 37
123.0128 85.5 7
124.3735 30.4 2
125.0612 13.5 1
125.1645 40.6 3
131.3973 24.7 2
142.1201 71 6
143.033 353.5 31
143.0785 26 2
143.1067 418.6 37
143.1421 50.1 4
143.2365 26 2
143.3689 44.4 3
144.1098 146.5 13
144.15 12 1
149.046 168.2 14
153.3412 20 1
160.2131 66.1 5
161.0455 334 29
162.0459 59.8 5
168.1371 38.5 3
179.5092 22.1 1
179.5326 14.3 1
221.065 109.1 9
221.1122 16.5 1
222.0681 50 4
236.0804 61.6 5
248.971 349.1 31
249.0166 20 1
262.3373 17.4 1
262.48 50.7 4
263.0731 190.7 16
264.0822 51.3 4
269.3088 32.1 2
275.3359 59.1 5
307.3559 48.3 4
323.0939 97.3 8
331.0246 33.1 2
376.3713 71.1 6
418.3653 71.7 6
424.3105 113.6 10
424.3784 1430.8 127
425.3784 43.2 3
433.5213 25.3 2
440.1243 28.6 2
442.3165 81.2 7
442.3349 27 2
460.3342 40.6 3
533.1526 78.1 6
534.3646 76.5 6
551.0309 33 2
568.4217 1148.5 102
569.4205 109.8 9
586.4328 2159.3 191
587.4365 405.3 36
588.4587 51 4
628.4316 122 10
628.4733 64.1 5
629.441 146.2 13
748.4866 11238 999
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