ACCESSION: MSBNK-Antwerp_Univ-METOX_N109134_3B51
RECORD_TITLE: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]-
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 1091

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1579
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.310 min
AC$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 789.6127
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8658
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$SPLASH: splash10-014r-0110323900-fe16c75bf8041be77673
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.111 C7H18OP- 3 149.1101 6.14
  162.1522 C4H23N2O2P- 4 162.1503 12.09
  245.1527 C9H26O5P- 6 245.1523 1.51
  263.9977 C15H5O3P- 10 263.9982 -1.93
  372.1009 C19H19NO5P- 12 372.1006 0.78
  402.973 C31P- 8 402.9743 -3.28
  453.2429 C31H33O3- 14 453.2435 -1.31
  488.1 C29H16N2O6- 12 488.1014 -2.88
  539.9452 C33HO7P- 2 539.9465 -2.57
  559.5547 C30H76N2O4P- 14 559.5548 -0.16
  562.5741 C31H78O7- 14 562.5753 -2.15
  605.464 C36H63NO6- 15 605.4661 -3.4
  637.3186 C43H43NO4- 12 637.3198 -1.81
  696.5437 C43H72N2O5- 10 696.5447 -1.39
  715.573 C40H80N2O6P- 5 715.5759 -4.07
  716.5803 C40H81N2O6P- 6 716.5838 -4.9
  789.6177 C43H86N2O8P- 1 789.6127 6.32
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  149.111 34.2 133
  162.1522 38.4 150
  245.1527 40 156
  263.9977 37.2 145
  372.1009 18.2 71
  402.973 83.2 325
  453.2429 38.6 150
  488.1 31.5 123
  539.9452 40.8 159
  559.5547 28.5 111
  562.5741 40.5 158
  605.464 16.9 65
  637.3186 102.6 401
  696.5437 18 70
  715.573 255.5 999
  716.5803 83.9 327
  789.6177 56.3 220
//