ACCESSION: MSBNK-Antwerp_Univ-METOX_N102012_A098
RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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 1020
CH$NAME: N-oleoyl-D-erythro-sphingosine
CH$NAME: N-(oleoyl)-ceramide
CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C36H69NO3
CH$EXACT_MASS: 563.5277
CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1
CH$LINK: CAS
5966-28-9
CH$LINK: CHEBI
77996
CH$LINK: LIPIDMAPS
LMSP02010003
CH$LINK: PUBCHEM
CID:5283563
CH$LINK: INCHIKEY
OBFSLMQLPNKVRW-RHPAUOISSA-N
CH$LINK: CHEMSPIDER
4446676
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-320
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min
AC$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 586.5187
MS$FOCUSED_ION: PRECURSOR_M/Z 546.5245
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 98751
MS$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$SPLASH: splash10-03di-3090000000-19f5a346cf64693a0a35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0641 C4H8N+ 1 70.0651 -15.13
71.0852 C5H11+ 1 71.0855 -4.37
79.0539 C6H7+ 1 79.0542 -4.12
81.07 C6H9+ 1 81.0699 1.45
82.0649 C5H8N+ 1 82.0651 -2.69
83.0863 C6H11+ 1 83.0855 9.73
84.0802 C5H10N+ 1 84.0808 -6.34
86.0954 C5H12N+ 1 86.0964 -11.34
91.054 C7H7+ 1 91.0542 -2.98
93.0693 C7H9+ 1 93.0699 -5.75
94.064 C6H8N+ 1 94.0651 -11.83
95.0847 C7H11+ 1 95.0855 -8.79
96.08 C6H10N+ 1 96.0808 -7.9
107.0846 C8H11+ 1 107.0855 -8.54
109.1001 C8H13+ 1 109.1012 -9.98
119.0854 C9H11+ 1 119.0855 -1.16
121.0985 C9H13+ 1 121.1012 -22.36
123.0805 C8H11O+ 1 123.0804 0.26
123.116 C9H15+ 1 123.1168 -7.05
135.1163 C10H15+ 1 135.1168 -3.91
149.1318 C11H17+ 1 149.1325 -4.63
163.1445 C12H19+ 1 163.1481 -22.31
177.1665 C13H21+ 1 177.1638 15.17
184.2071 C12H26N+ 1 184.206 5.98
211.2278 C14H29N+ 1 211.2295 -8.03
247.1678 C16H23O2+ 1 247.1693 -6.03
247.2413 C18H31+ 1 247.242 -3.06
252.2693 C17H34N+ 1 252.2686 2.68
262.253 C18H32N+ 1 262.2529 0.26
263.2547 C18H33N+ 1 263.2608 -22.95
264.2688 C18H34N+ 1 264.2686 0.85
265.2725 C18H35N+ 1 265.2764 -14.53
282.2802 C18H36NO+ 1 282.2791 3.78
283.2849 C18H37NO+ 1 283.287 -7.21
294.2174 C21H28N+ 1 294.2216 -14.2
319.0505 C26H7+ 1 319.0542 -11.62
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
70.0641 208.9 14
71.0852 250.1 17
79.0539 598 42
81.07 1107 78
82.0649 2230.2 157
83.0863 169.8 11
84.0802 79.6 5
86.0954 200.9 14
91.054 111.1 7
93.0693 427.1 30
94.064 144.3 10
95.0847 766.5 54
96.08 1409.8 99
107.0846 154.3 10
109.1001 314.3 22
119.0854 119.3 8
121.0985 219.9 15
123.0805 61.8 4
123.116 133.1 9
135.1163 123.8 8
149.1318 208.5 14
163.1445 154.3 10
177.1665 203.9 14
184.2071 102.3 7
211.2278 26.4 1
247.1678 146.5 10
247.2413 49 3
252.2693 904.4 63
262.253 144.2 10
263.2547 293 20
264.2688 14165 999
265.2725 1447.7 102
282.2802 1008.9 71
283.2849 177 12
294.2174 92.4 6
319.0505 71.5 5
//
