ACCESSION: MSBNK-Antwerp_Univ-METOX_N107506_EF88
RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1678
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$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$FOCUSED_ION: BASE_PEAK 786.6031
MS$FOCUSED_ION: PRECURSOR_M/Z 786.6007
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 298338
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$SPLASH: splash10-001i-0900000100-dc214cf2651d4ae4297c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.074 C4H9N+ 1 71.073 14.58
  81.0703 C2H12NP+ 2 81.0702 1.64
  86.0955 C5H12N+ 2 86.0964 -10.6
  87.1017 C2H15O3+ 1 87.1016 1.5
  104.1053 C2H16O4+ 2 104.1043 9.33
  125.0002 C2H6O4P+ 3 124.9998 2.76
  166.0603 C2H15O6P+ 3 166.0601 1.41
  184.0735 C5H15NO4P+ 4 184.0733 0.72
  185.0767 C2H18O7P+ 4 185.0785 -9.44
  186.5596 H77NO4P+ 3 186.5585 5.88
  338.9578 C15H2NO7P+ 2 338.9563 4.39
  401.1647 C26H26O2P+ 5 401.1665 -4.54
  504.3394 C33H47NOP+ 8 504.339 0.88
  522.354 C30H50O7+ 9 522.3551 -2.15
  721.2085 C44H34O8P+ 2 721.1986 13.72
  786.6008 C44H85NO8P+ 1 786.6007 0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.074 469.2 8
  81.0703 199.7 3
  86.0955 1239.2 21
  87.1017 165.3 2
  104.1053 406.5 7
  125.0002 683.4 12
  166.0603 81.3 1
  184.0735 56489.1 999
  185.0767 1582.2 27
  186.5596 89.5 1
  338.9578 76.3 1
  401.1647 66.7 1
  504.3394 244.1 4
  522.354 376.8 6
  721.2085 160.7 2
  786.6008 12224.2 216
//