ACCESSION: MSBNK-Antwerp_Univ-METOX_N100102_EF88
RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-734
AC$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 79559
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$SPLASH: splash10-001i-0900000600-8181df470785b6170d76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.095 C5H12N+ 3 86.0964 -17.05
  98.9821 H4O4P+ 1 98.9842 -20.68
  124.9977 C4HN2O3+ 3 124.9982 -3.45
  184.0726 C9H12O4+ 5 184.073 -2.31
  185.0745 C9H14O2P+ 3 185.0726 10.57
  287.1721 C14H25NO5+ 6 287.1727 -2.09
  412.3131 C27H43NP+ 10 412.3128 0.93
  546.486 C28H69NO6P+ 14 546.4857 0.54
  705.4024 C41H58N2O6P+ 1 705.4027 -0.49
  713.5957 C41H82N2O5P+ 1 713.5956 0.15
  731.6078 C41H84N2O6P+ 1 731.6062 2.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  86.095 641.7 56
  98.9821 182.9 16
  124.9977 94.1 8
  184.0726 11388 999
  185.0745 236.3 20
  287.1721 57.6 5
  412.3131 164.5 14
  546.486 63.1 5
  705.4024 182.8 16
  713.5957 277.5 24
  731.6078 7588.6 665
//