ACCESSION: MSBNK-Antwerp_Univ-METOX_N105906_FB57
RECORD_TITLE: 1-octadecanoyl-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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1028
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$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$FOCUSED_ION: BASE_PEAK 524.3725
MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 245542
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$SPLASH: splash10-0f8i-3900000000-f497e80c67a30254ee8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0736 C4H9N+ 1 71.073 9.16
  81.069 C6H9+ 2 81.0699 -10.97
  83.0851 C6H11+ 2 83.0855 -5.62
  86.0966 C5H12N+ 1 86.0964 2.03
  87.0996 C2H15O3+ 1 87.1016 -22.95
  89.0601 H12NO2P+ 2 89.06 1.23
  95.0859 C3H14NP+ 2 95.0858 0.45
  97.0998 H18O3P+ 3 97.0988 10.27
  98.9841 H4O4P+ 1 98.9842 -0.63
  103.0766 CH14NO2P+ 2 103.0757 8.71
  104.1071 C5H14NO+ 1 104.107 1.42
  107.9697 CO6+ 1 107.9689 7.01
  111.1156 C8H15+ 3 111.1168 -10.66
  123.0778 CH16O4P+ 3 123.0781 -2.19
  123.1128 C2H20O3P+ 2 123.1145 -13.19
  124.9997 C2H6O4P+ 3 124.9998 -0.68
  135.02 C4H8O3P+ 3 135.0206 -4.37
  155.0072 C2H5NO7+ 3 155.0061 7.64
  163.0111 C4H5NO6+ 1 163.0111 -0.04
  166.0628 C5H13NO3P+ 4 166.0628 0.2
  181.027 C5H10O5P+ 3 181.026 5.41
  184.0734 C5H15NO4P+ 4 184.0733 0.5
  185.0773 C2H18O7P+ 3 185.0785 -6.33
  185.3125 C4H43NO5+ 1 185.3136 -5.62
  258.1123 C15H16NO3+ 4 258.1125 -0.57
  341.3032 C14H46O6P+ 5 341.3027 1.64
  390.1832 C21H29NO4P+ 5 390.1829 0.73
  453.1795 C25H27NO7+ 4 453.1782 2.85
  506.3588 C26H53NO6P+ 1 506.3605 -3.35
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  71.0736 1260.2 61
  81.069 249.6 12
  83.0851 64.2 3
  86.0966 14739.6 716
  87.0996 345 16
  89.0601 74.5 3
  95.0859 194.7 9
  97.0998 65.4 3
  98.9841 912.3 44
  103.0766 50.5 2
  104.1071 17696.6 860
  107.9697 93.1 4
  111.1156 116.1 5
  123.0778 81 3
  123.1128 105.6 5
  124.9997 8646.5 420
  135.02 103.9 5
  155.0072 255.5 12
  163.0111 73.9 3
  166.0628 959.5 46
  181.027 256.4 12
  184.0734 20549.1 999
  185.0773 297.8 14
  185.3125 32.8 1
  258.1123 139.7 6
  341.3032 239.8 11
  390.1832 63.9 3
  453.1795 57.6 2
  506.3588 95 4
//