ACCESSION: MSBNK-Antwerp_Univ-METOX_N105916_2347
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1057
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.213 min
AC$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$FOCUSED_ION: BASE_PEAK 524.3724
MS$FOCUSED_ION: PRECURSOR_M/Z 546.353
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54106
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$SPLASH: splash10-0udi-4901000000-707913e916cc5510ce02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0724 C4H9N+ 1 71.073 -8.41
  71.0859 CH14NP+ 2 71.0858 0.45
  73.0266 CH6NaO2+ 2 73.026 8.87
  83.0859 C2H14NP+ 2 83.0858 0.83
  85.0999 H17NNaP+ 4 85.0991 9.39
  86.0971 C5H12N+ 1 86.0964 7.38
  87.3168 CH44P+ 1 87.3175 -8.66
  95.0841 CH15NNaP+ 5 95.0834 6.92
  97.0637 H13NNaOP+ 4 97.0627 10.38
  97.1018 C3H16NP+ 2 97.1015 2.91
  103.0748 C5H11O2+ 3 103.0754 -4.92
  104.1071 C5H14NO+ 2 104.107 0.92
  105.1096 H18NaO4+ 2 105.1097 -1.53
  105.145 CH22NaO3+ 1 105.1461 -10.27
  109.1011 C8H13+ 5 109.1012 -0.92
  117.0928 C2H16NO2P+ 2 117.0913 12.92
  146.9812 C2H5NaO4P+ 5 146.9818 -3.89
  147.9871 C3H2NO6+ 3 147.9877 -3.9
  162.1265 C4H21NO3P+ 7 162.1254 7.23
  221.0207 C12H6NaO3+ 8 221.0209 -0.98
  285.2819 C9H42NaO7+ 11 285.2823 -1.25
  341.3029 C15H45NNaO3P+ 10 341.3029 -0.03
  342.31 C19H43NaO3+ 10 342.3104 -1.29
  443.2546 C23H40O6P+ 5 443.2557 -2.52
  487.2753 C23H45NaO7P+ 6 487.2795 -8.63
  488.2918 C26H44NNaO4P+ 4 488.29 3.69
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  71.0724 233.1 32
  71.0859 921.7 127
  73.0266 84 11
  83.0859 444.7 61
  85.0999 142.4 19
  86.0971 2115.5 293
  87.3168 53 7
  95.0841 101.5 14
  97.0637 112.3 15
  97.1018 292.3 40
  103.0748 82.8 11
  104.1071 7203.7 999
  105.1096 111 15
  105.145 49 6
  109.1011 142.6 19
  117.0928 46.2 6
  146.9812 1552.2 215
  147.9871 51.4 7
  162.1265 81.9 11
  221.0207 140.8 19
  285.2819 56 7
  341.3029 1175.9 163
  342.31 80.3 11
  443.2546 68.3 9
  487.2753 384 53
  488.2918 59.8 8
//