ACCESSION: MSBNK-Antwerp_Univ-METOX_N107606_EF88
RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-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 1076

CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₂H₈₂NO₈P
CH$EXACT_MASS: 759.5778
CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
CH$LINK: CAS 70778-75-5
CH$LINK: CHEBI 73001
CH$LINK: LIPIDMAPS LMGP01010005
CH$LINK: PUBCHEM CID:5497103
CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N
CH$LINK: CHEMSPIDER 4593686

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1397
AC$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$FOCUSED_ION: BASE_PEAK 760.5872
MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1147150
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$SPLASH: splash10-001i-0900000100-27de4c514164a3cfa496
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0964 C5H12N+ 1 86.0964 0
  98.9847 H4O4P+ 2 98.9842 5.16
  104.1056 C2H16O4+ 2 104.1043 12.1
  125.0002 C2H6O4P+ 3 124.9998 3.33
  166.0603 C2H15O6P+ 3 166.0601 1.24
  184.0739 C5H15NO4P+ 4 184.0733 3.04
  185.0766 C2H18O7P+ 4 185.0785 -10.16
  221.0844 C15H11NO+ 4 221.0835 3.96
  223.0635 C14H9NO2+ 5 223.0628 3.28
  266.9965 C17HNO3+ 5 266.9951 5.1
  281.0511 C20H10P+ 6 281.0515 -1.28
  282.0518 C16H10O5+ 6 282.0523 -1.76
  341.0183 C16H7NO8+ 7 341.0166 5.01
  355.0695 C18H13NO7+ 6 355.0687 2.31
  356.0684 C18H15NO5P+ 9 356.0682 0.35
  371.1011 C19H17NO7+ 6 371.1 3.13
  417.0334 C33H5O+ 7 417.0335 -0.2
  429.0877 C25H18O5P+ 8 429.0886 -2.08
  430.0918 C24H16NO7+ 9 430.0921 -0.71
  496.34 C24H51NO7P+ 8 496.3398 0.49
  504.3493 C33H46NO3+ 10 504.3472 4.09
  522.3585 C33H48NO4+ 10 522.3578 1.43
  577.5183 C37H69O4+ 9 577.519 -1.19
  760.5866 C42H83NO8P+ 1 760.5851 1.99
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  86.0964 3750 19
  98.9847 272.9 1
  104.1056 339.4 1
  125.0002 1975.4 10
  166.0603 331.7 1
  184.0739 191550.2 999
  185.0766 3027.7 15
  221.0844 244.2 1
  223.0635 626.1 3
  266.9965 571.5 2
  281.0511 1028.7 5
  282.0518 397.5 2
  341.0183 548.2 2
  355.0695 2119.6 11
  356.0684 697.8 3
  371.1011 727.1 3
  417.0334 257 1
  429.0877 539.6 2
  430.0918 240.2 1
  496.34 414.3 2
  504.3493 286.1 1
  522.3585 310 1
  577.5183 337.4 1
  760.5866 41385.9 215
//