ACCESSION: MSBNK-Antwerp_Univ-METOX_N105957_5CB7
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-CH3]-
DATE: 2022.04.09
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 1059

CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₅₄NO₇P
CH$EXACT_MASS: 523.3638
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
CH$LINK: CHEBI 73858
CH$LINK: LIPIDMAPS LMGP01050026
CH$LINK: PUBCHEM CID:497299
CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N
CH$LINK: CHEMSPIDER 435389

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1698
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 582.3796
MS$FOCUSED_ION: PRECURSOR_M/Z 508.3409
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7127
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$SPLASH: splash10-003r-2190000000-53267536e568e1c86c24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9579 O3P- 1 78.9591 -14.08
  145.9961 CH7O6P- 2 145.9986 -17.16
  181.1656 C5H25O6- 3 181.1657 -0.53
  224.0694 C7H15NO5P- 3 224.0693 0.28
  225.2868 C2H44NO7P- 3 225.2861 2.97
  283.2641 C18H35O2- 6 283.2643 -0.4
  283.3011 C15H42NOP- 5 283.301 0.61
  284.2675 C10H38NO7- 5 284.2654 7.46
  284.297 C18H38NO- 5 284.2959 4.05
  318.2806 C21H36NO- 5 318.2802 1.2
  422.3156 C22H47O5P- 5 422.3167 -2.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.9579 188 473
  145.9961 63 158
  181.1656 37.5 94
  224.0694 42.5 107
  225.2868 106.1 267
  283.2641 396.4 999
  283.3011 38.2 96
  284.2675 149.5 376
  284.297 27.3 68
  318.2806 68.4 172
  422.3156 65.7 165
//