ACCESSION: MSBNK-Antwerp_Univ-METOX_N106016_9EE2
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-436
AC$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$FOCUSED_ION: BASE_PEAK 412.2475
MS$FOCUSED_ION: PRECURSOR_M/Z 434.2278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34089
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$SPLASH: splash10-000x-0119400000-0d3bb6fd27eb29f1f809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0521 H11NNaP+ 2 79.0521 -0.48
  109.1024 C4H16NP+ 2 109.1015 8.24
  120.9697 C3HNNaOP+ 3 120.9688 7.32
  146.0026 C11N+ 5 146.0025 0.78
  195.0021 C3H9NaO6P+ 5 195.0029 -4.33
  216.1416 C5H23NNaO6+ 4 216.1418 -0.86
  264.9514 C8H3NaO7P+ 4 264.9509 1.92
  271.2275 C12H34NO3P+ 8 271.2271 1.7
  272.2323 C9H37O6P+ 8 272.2322 0.43
  293.1458 C12H23NO7+ 9 293.1469 -3.68
  373.1771 C18H30O6P+ 2 373.1775 -0.86
  391.186 C16H33NaO7P+ 2 391.1856 0.95
  392.187 C17H31NO7P+ 4 392.1833 9.44
  434.2293 C18H38NNaO7P+ 1 434.2278 3.42
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.0521 116.9 30
  109.1024 39.3 10
  120.9697 47 12
  146.0026 32 8
  195.0021 538.4 139
  216.1416 67.8 17
  264.9514 58.2 15
  271.2275 386.9 99
  272.2323 291.5 75
  293.1458 47.3 12
  373.1771 560.7 144
  391.186 3867 999
  392.187 185.2 47
  434.2293 2428.2 627
//