ACCESSION: MSBNK-Antwerp_Univ-METOX_N106016_2347
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; 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 1060

CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine
CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₈NO₇P
CH$EXACT_MASS: 411.2386
CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1
CH$LINK: LIPIDMAPS LMGP02050007
CH$LINK: PUBCHEM CID:42607463
CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N
CH$LINK: CHEMSPIDER 24823077

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-392
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$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$FOCUSED_ION: BASE_PEAK 412.2476
MS$FOCUSED_ION: PRECURSOR_M/Z 434.2278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6264
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$SPLASH: splash10-00di-9440000000-72091784069a5991ebeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0841 C3H12Na+ 3 71.0831 13.96
  82.0661 C5H8N+ 1 82.0651 12.45
  89.06 H12NO2P+ 2 89.06 -0.72
  95.0867 C3H14NP+ 2 95.0858 8.71
  109.0969 C6H14Na+ 4 109.0988 -17.25
  120.9645 H3NaO4P+ 1 120.9661 -13.62
  195 C12H4OP+ 3 194.9994 2.83
  266.0209 C15H6O5+ 9 266.021 -0.45
  271.2298 C12H34NO3P+ 8 271.2271 10
  391.18 C17H30NO7P+ 4 391.1754 11.61
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0841 382 999
  82.0661 182.4 477
  89.06 132.6 346
  95.0867 41.1 107
  109.0969 54.2 141
  120.9645 152 397
  195 122 319
  266.0209 231.4 605
  271.2298 143 374
  391.18 67.2 175
//