ACCESSION: MSBNK-Antwerp_Univ-METOX_N107506_FB57
RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2022.04.07
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 1075

CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₄H₈₄NO₈P
CH$EXACT_MASS: 785.5935
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1
CH$LINK: CHEBI 74669
CH$LINK: LIPIDMAPS LMGP01010890
CH$LINK: PUBCHEM CID:10350317
CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N
CH$LINK: CHEMSPIDER 8525772

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-523
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.235 min
AC$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$FOCUSED_ION: BASE_PEAK 786.6033
MS$FOCUSED_ION: PRECURSOR_M/Z 786.6007
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 217974
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$SPLASH: splash10-001i-1900000000-caea6eb06fdb4a41e132
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0853 C5H11+ 2 71.0855 -3.61
  80.9737 H2O3P+ 1 80.9736 1.23
  86.0966 C5H12N+ 1 86.0964 2.11
  98.984 H4O4P+ 1 98.9842 -1.83
  104.1048 C2H16O4+ 2 104.1043 4.93
  125 C2H6O4P+ 3 124.9998 1.33
  166.0642 C12H8N+ 5 166.0651 -5.57
  184.0732 C5H15NO4P+ 4 184.0733 -0.52
  185.076 C2H18O7P+ 2 185.0785 -13.28
  256.9625 C12H2O5P+ 2 256.9634 -3.8
  504.3473 C33H46NO3+ 10 504.3472 0.18
  522.3586 C33H48NO4+ 10 522.3578 1.49
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.0853 92.3 1
  80.9737 165 3
  86.0966 5480 115
  98.984 185.2 3
  104.1048 472 9
  125 1613.6 34
  166.0642 398.8 8
  184.0732 47328.6 999
  185.076 1027.5 21
  256.9625 153.8 3
  504.3473 59.2 1
  522.3586 69 1
//