ACCESSION: MSBNK-Antwerp_Univ-METOX_N105906_EF88
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1220
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min
AC$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$FOCUSED_ION: BASE_PEAK 524.3728
MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 286506
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$SPLASH: splash10-0f89-0900010000-97eca1f61758d4de7eb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.074 C4H9N+ 1 71.073 15.32
  86.0963 C5H12N+ 1 86.0964 -1.5
  98.9828 H4O4P+ 1 98.9842 -13.49
  104.1072 C5H14NO+ 1 104.107 2.34
  124.9987 C2H6O4P+ 1 124.9998 -8.64
  139.0731 CH16O5P+ 3 139.073 0.84
  163.0147 C5H8O4P+ 4 163.0155 -4.45
  166.0618 C9H10O3+ 4 166.0624 -3.97
  181.0228 C4H7NO7+ 3 181.0217 5.88
  184.0734 C5H15NO4P+ 4 184.0733 0.29
  185.0758 C2H18O7P+ 2 185.0785 -14.52
  192.1388 C12H18NO+ 3 192.1383 2.39
  258.1089 C12H18O6+ 5 258.1098 -3.47
  308.2959 C20H38NO+ 5 308.2948 3.55
  317.1243 C17H19NO5+ 5 317.1258 -4.76
  323.1764 C18H28O3P+ 4 323.1771 -1.97
  341.3027 C14H46O6P+ 5 341.3027 0.15
  342.3096 C14H47O6P+ 5 342.3105 -2.54
  374.9409 C22O5P+ 1 374.9478 -18.48
  506.3611 C26H53NO6P+ 1 506.3605 1.26
  507.361 C26H54NO6P+ 1 507.3683 -14.36
  524.371 C26H55NO7P+ 1 524.3711 -0.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  71.074 229.9 7
  86.0963 2629.4 82
  98.9828 40 1
  104.1072 22871.1 713
  124.9987 1221.7 38
  139.0731 75.9 2
  163.0147 86.4 2
  166.0618 270.1 8
  181.0228 273.8 8
  184.0734 32028.6 999
  185.0758 955.9 29
  192.1388 93.2 2
  258.1089 951.6 29
  308.2959 77.5 2
  317.1243 124 3
  323.1764 160.4 5
  341.3027 569 17
  342.3096 196.8 6
  374.9409 38.4 1
  506.3611 3039.6 94
  507.361 292.5 9
  524.371 8881 277
//