ACCESSION: MSBNK-Antwerp_Univ-METOX_N105906_F638
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1404
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min
AC$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$FOCUSED_ION: BASE_PEAK 524.373
MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 315249
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$SPLASH: splash10-00di-0500090000-ceac4a8db9346aa3f458
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0732 C4H9N+ 1 71.073 4.19
  80.9729 H2O3P+ 1 80.9736 -8.27
  86.0957 C5H12N+ 2 86.0964 -8.43
  104.1073 C5H14NO+ 1 104.107 3.01
  124.9995 C2H6O4P+ 3 124.9998 -2.29
  157.0849 C8H13O3+ 4 157.0859 -6.53
  166.0601 C2H15O6P+ 3 166.0601 -0.02
  184.0735 C5H15NO4P+ 4 184.0733 0.91
  185.076 C2H18O7P+ 2 185.0785 -13.5
  185.4135 C11H53+ 1 185.4142 -3.77
  258.1089 C12H18O6+ 5 258.1098 -3.46
  258.9594 C15O3P+ 1 258.958 5.71
  341.3036 C14H46O6P+ 5 341.3027 2.89
  380.1601 C23H24O5+ 5 380.1618 -4.55
  405.3 C25H41O4+ 5 405.2999 0.1
  478.2315 C25H37NO6P+ 1 478.2353 -7.87
  506.3609 C26H53NO6P+ 1 506.3605 0.82
  507.3637 C26H54NO6P+ 1 507.3683 -9.1
  524.3725 C26H55NO7P+ 1 524.3711 2.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0732 294 6
  80.9729 146 3
  86.0957 1264.4 28
  104.1073 13112.4 300
  124.9995 218.2 4
  157.0849 117.9 2
  166.0601 107.1 2
  184.0735 13523.6 309
  185.076 384.2 8
  185.4135 50.1 1
  258.1089 381 8
  258.9594 133 3
  341.3036 314.4 7
  380.1601 153.1 3
  405.3 142.4 3
  478.2315 50 1
  506.3609 2846 65
  507.3637 363.5 8
  524.3725 43603.6 999
//