ACCESSION: MSBNK-Antwerp_Univ-METOX_N107806_FB57
RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1620
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min
AC$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$FOCUSED_ION: BASE_PEAK 760.5874
MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1818216
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$SPLASH: splash10-001i-1900000000-ecda35de6d8917b19754
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0736 C4H9N+ 1 71.073 9.4
  80.9731 H2O3P+ 1 80.9736 -5.88
  86.0967 C5H12N+ 1 86.0964 3.17
  98.9835 H4O4P+ 1 98.9842 -6.57
  104.1074 C5H14NO+ 1 104.107 3.74
  124.9995 C2H6O4P+ 3 124.9998 -2.26
  166.0621 C9H10O3+ 4 166.0624 -2.16
  184.0735 C5H15NO4P+ 4 184.0733 0.94
  185.0763 C2H18O7P+ 3 185.0785 -11.91
  522.3575 C33H48NO4+ 9 522.3578 -0.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0736 1576.1 4
  80.9731 608 1
  86.0967 40561.7 117
  98.9835 2220.3 6
  104.1074 2883.1 8
  124.9995 15092.9 43
  166.0621 1993.8 5
  184.0735 343442.7 999
  185.0763 5911.9 17
  522.3575 355 1
//