ACCESSION: MSBNK-Antwerp_Univ-METOX_N107806_EF88
RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-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 1078

CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₂H₈₂NO₈P
CH$EXACT_MASS: 759.5778
CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
CH$LINK: CAS 59491-62-2
CH$LINK: CHEBI 74667
CH$LINK: LIPIDMAPS LMGP01010884
CH$LINK: PUBCHEM CID:24778933
CH$LINK: INCHIKEY RRVPPYNAZJRZFR-VYOBOKEXSA-N
CH$LINK: CHEMSPIDER 24766764

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1655
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$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$FOCUSED_ION: BASE_PEAK 760.5871
MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1632661
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$SPLASH: splash10-001i-0900000100-56ffa0a772cef6d0045d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0733 C4H9N+ 1 71.073 4.36
  86.0969 C5H12N+ 1 86.0964 5.33
  98.9846 H4O4P+ 2 98.9842 4.74
  104.1078 C5H14NO+ 1 104.107 7.93
  124.9998 C2H6O4P+ 3 124.9998 -0.21
  166.0622 C9H10O3+ 4 166.0624 -1.73
  184.0738 C5H15NO4P+ 4 184.0733 2.69
  185.0768 C2H18O7P+ 4 185.0785 -9.23
  267.0005 C10H5NO8+ 4 267.001 -1.82
  355.0695 C18H13NO7+ 6 355.0687 2.26
  356.0679 C22H12O5+ 9 356.0679 -0.02
  371.1 C19H17NO7+ 8 371.1 0.13
  478.3275 C28H46O6+ 9 478.3289 -2.83
  522.3556 C26H53NO7P+ 9 522.3554 0.26
  577.5195 C33H72NO4P+ 8 577.5193 0.27
  760.5868 C42H83NO8P+ 1 760.5851 2.19
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0733 835.2 3
  86.0969 6235.3 22
  98.9846 627 2
  104.1078 1387.2 5
  124.9998 3226.3 11
  166.0622 487.4 1
  184.0738 273001 999
  185.0768 4994.1 18
  267.0005 326 1
  355.0695 1077.4 3
  356.0679 534.8 1
  371.1 372.6 1
  478.3275 422 1
  522.3556 875.1 3
  577.5195 348 1
  760.5868 59670.1 218
//