ACCESSION: MSBNK-Antwerp_Univ-METOX_N105931_187B
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]-
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1696
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min
AC$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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 582.3776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 141851
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$SPLASH: splash10-001i-0090000000-dd35c876f5de3c1895cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9594 O3P- 1 78.9591 4.91
  96.9691 H2O4P- 1 96.9696 -5.14
  117.053 C5H9O3- 1 117.0557 -23.4
  125.1475 C6H22P- 1 125.1465 7.91
  130.0849 C3H14O5- 2 130.0847 1.48
  152.0663 C5H12O5- 4 152.069 -17.76
  152.9966 C3H6O5P- 3 152.9958 4.78
  168.0448 C11H6NO- 4 168.0455 -4.32
  191.2177 H33NO9- 3 191.2161 8.3
  210.3972 C8H52NO3- 5 210.3953 8.95
  224.0697 C7H15NO5P- 4 224.0693 1.76
  225.0753 C4H18O8P- 6 225.0745 3.68
  225.0966 C8H17O7- 5 225.098 -6.27
  242.0787 C11H14O6- 6 242.0796 -3.54
  265.2537 C18H33O- 6 265.2537 -0.05
  281.9483 C9HNO8P- 1 281.9445 13.46
  283.2651 C14H38NO2P- 5 283.2646 1.98
  284.2708 C11H41O5P- 5 284.2697 3.79
  284.3338 C19H42N- 7 284.3323 5.44
  285.3736 C17H49O2- 6 285.3738 -0.54
  286.4274 C14H56NO3- 1 286.4266 2.85
  339.9971 C23H3NOP- 8 339.9958 3.85
  342.9582 C22O3P- 3 342.9591 -2.4
  366.1647 C22H25NO2P- 7 366.1628 5.16
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  78.9594 1701 77
  96.9691 179.4 8
  117.053 73.7 3
  125.1475 28.3 1
  130.0849 77.8 3
  152.0663 46.5 2
  152.9966 323.3 14
  168.0448 782.5 35
  191.2177 125.8 5
  210.3972 75 3
  224.0697 1621.3 74
  225.0753 154.1 7
  225.0966 88.6 4
  242.0787 419.8 19
  265.2537 129 5
  281.9483 62.5 2
  283.2651 21846.9 999
  284.2708 1289.9 58
  284.3338 110.2 5
  285.3736 77 3
  286.4274 54.6 2
  339.9971 49.8 2
  342.9582 125.9 5
  366.1647 68.4 3
//