ACCESSION: MSBNK-Antwerp_Univ-METOX_N100103_FB57
RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2022.03.23
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 1001
CH$NAME: SPHINGOMYELIN
CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine
CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C41H83N2O6P
CH$EXACT_MASS: 730.5989
CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1
CH$LINK: CAS
58909-84-5
CH$LINK: CHEBI
83358
CH$LINK: LIPIDMAPS
LMSP03010001
CH$LINK: PUBCHEM
CID:6453725
CH$LINK: INCHIKEY
LKQLRGMMMAHREN-YJFXYUILSA-N
CH$LINK: CHEMSPIDER
4956085
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 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-733
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min
AC$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 388.3953
MS$FOCUSED_ION: PRECURSOR_M/Z 731.6062
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68107
MS$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$SPLASH: splash10-001i-1900000000-6c1e39124070d56d102f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0717 C4H9N+ 3 71.073 -17.79
80.9731 H2O3P+ 1 80.9736 -6.58
86.0971 CH15N2P+ 2 86.0967 3.93
101.2407 C3H34P+ 1 101.2393 13.69
104.1058 C5H14NO+ 3 104.107 -11.84
123.1142 C2H20O3P+ 4 123.1145 -1.9
124.9992 C2H6O4P+ 3 124.9998 -4.74
128.1059 C7H14NO+ 4 128.107 -8.17
137.1317 C10H17+ 4 137.1325 -5.86
166.0622 C9H10O3+ 6 166.0624 -1.76
184.0728 C9H12O4+ 5 184.073 -1.33
185.0761 C4H13N2O6+ 2 185.0768 -3.72
222.9699 C11N2O2P+ 3 222.9692 3.2
443.1716 C27H25NO5+ 11 443.1727 -2.5
719.6011 C40H84N2O6P+ 1 719.6062 -7.03
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
71.0717 78.4 5
80.9731 107.5 7
86.0971 2547.8 170
101.2407 69.2 4
104.1058 401.3 26
123.1142 58 3
124.9992 1116.3 74
128.1059 71.1 4
137.1317 102.2 6
166.0622 260.1 17
184.0728 14955.7 999
185.0761 260 17
222.9699 68.3 4
443.1716 114 7
719.6011 48.1 3
//
