ACCESSION: MSBNK-Antwerp_Univ-METOX_N105916_9EE2
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-691
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min
AC$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$FOCUSED_ION: BASE_PEAK 524.3726
MS$FOCUSED_ION: PRECURSOR_M/Z 546.353
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 162951
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$SPLASH: splash10-0002-0400390000-d1e9d03ef2bb19e098ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0858 C2H14NP+ 2 83.0858 -1.01
  86.0959 C5H12N+ 3 86.0964 -6.67
  97.1001 CH17NNaP+ 5 97.0991 10.06
  104.1069 C5H14NO+ 2 104.107 -0.61
  105.1091 H18NaO4+ 1 105.1097 -6.38
  146.9812 C2H5NaO4P+ 5 146.9818 -4.15
  341.3045 C21H41O3+ 10 341.305 -1.48
  342.3089 C12H48NaO6P+ 10 342.3081 2.5
  395.1536 C25H25NaOP+ 11 395.1535 0.24
  403.9984 C26H6NaO2P+ 10 403.9998 -3.34
  487.2793 C23H45NaO7P+ 5 487.2795 -0.42
  488.2834 C23H46NaO7P+ 6 488.2873 -8.09
  546.3541 C26H54NNaO7P+ 1 546.353 1.99
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  83.0858 172.8 8
  86.0959 1228.8 59
  97.1001 64.1 3
  104.1069 9079.4 436
  105.1091 320.7 15
  146.9812 538.9 25
  341.3045 1021.2 49
  342.3089 77.3 3
  395.1536 31.4 1
  403.9984 31 1
  487.2793 6788.7 326
  488.2834 849.6 40
  546.3541 20764.8 999
//