ACCESSION: MSBNK-Antwerp_Univ-METOX_N105916_CC60
RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-944
AC$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$FOCUSED_ION: BASE_PEAK 524.3729
MS$FOCUSED_ION: PRECURSOR_M/Z 546.353
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 140138
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$SPLASH: splash10-0f79-0701910000-01a10b16c57559b4a4ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0735 C4H9N+ 1 71.073 7.45
  83.0843 H15NNaP+ 4 83.0834 10.81
  86.0957 C5H12N+ 3 86.0964 -8.4
  95.0869 C3H14NP+ 2 95.0858 10.69
  104.1071 C5H14NO+ 2 104.107 1.4
  109.1007 C8H13+ 5 109.1012 -4.76
  117.0898 H17NNaO2P+ 4 117.0889 7.27
  146.983 C9NaO+ 5 146.9841 -8.01
  209.0779 C9H14NaO4+ 7 209.0784 -2.36
  221.0175 C5H11NaO6P+ 6 221.0185 -4.95
  323.9957 C18H6NaO3P+ 9 323.9947 3.09
  341.3061 C17H44NO3P+ 10 341.3053 2.18
  342.3042 C21H43OP+ 10 342.3046 -1.07
  378.9537 C23HNaO3P+ 2 378.9556 -4.82
  420.9848 C22H7NaO6P+ 6 420.9872 -5.74
  444.2568 C21H42NaO6P+ 8 444.2611 -9.71
  487.2805 C23H45NaO7P+ 5 487.2795 1.93
  488.2832 C23H46NaO7P+ 6 488.2873 -8.44
  546.3518 C26H54NNaO7P+ 1 546.353 -2.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0735 87 6
  83.0843 241.3 17
  86.0957 1369.9 97
  95.0869 41.3 2
  104.1071 12413.2 878
  109.1007 262.1 18
  117.0898 72.1 5
  146.983 1609.7 113
  209.0779 46.9 3
  221.0175 210.1 14
  323.9957 108.7 7
  341.3061 1586.7 112
  342.3042 123.1 8
  378.9537 74.2 5
  420.9848 173.2 12
  444.2568 42.6 3
  487.2805 14107.8 999
  488.2832 2012.6 142
  546.3518 2783.4 197
//