ACCESSION: MSBNK-Antwerp_Univ-METOX_N107617_9EE2
RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1335
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.245 min
AC$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 782.567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 499432
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$SPLASH: splash10-001i-0000000900-b7c309b12b5c64357ffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0964 C5H12N+ 1 86.0964 -0.48
  95.0852 C7H11+ 5 95.0855 -3.86
  111.0809 C3H14NOP+ 3 111.0808 1.14
  111.1178 C4H18NP+ 2 111.1171 6.22
  146.9817 C2H5NaO4P+ 5 146.9818 -0.27
  184.0734 C5H15NO4P+ 7 184.0733 0.64
  208.0811 C7H14NO6+ 6 208.0816 -2.04
  441.2373 C21H39NaO6P+ 18 441.2376 -0.87
  526.3319 C35H44NO3+ 22 526.3316 0.57
  577.5194 C33H72NO4P+ 17 577.5193 0.14
  578.5174 C35H72NaO2P+ 21 578.5162 2.02
  599.501 C37H68NaO4+ 18 599.501 -0.02
  612.1046 C37H19NNaO7+ 12 612.1054 -1.2
  723.4955 C41H72O8P+ 7 723.4959 -0.55
  724.4981 C39H74NaO8P+ 8 724.5014 -4.42
  765.5307 C41H77NNaO8P+ 2 765.5279 3.63
  782.5686 C42H82NNaO8P+ 1 782.567 1.98
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  86.0964 853.4 11
  95.0852 159.1 2
  111.0809 91 1
  111.1178 91 1
  146.9817 1895.7 24
  184.0734 575.7 7
  208.0811 86.6 1
  441.2373 84.8 1
  526.3319 84.5 1
  577.5194 851.8 11
  578.5174 77.1 1
  599.501 2530.3 33
  612.1046 165.8 2
  723.4955 5228.3 68
  724.4981 1035.3 13
  765.5307 77.3 1
  782.5686 76163.8 999
//