ACCESSION: MSBNK-Antwerp_Univ-METOX_N106026_B8BB
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1697
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 410.2329
MS$FOCUSED_ION: PRECURSOR_M/Z 410.2313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 193310
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$SPLASH: splash10-03di-0190000000-f4a43cb7e6026b489eb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9596 O3P- 1 78.9591 7.04
  94.9888 CH4O3P- 1 94.9904 -16.3
  122.9834 C2H4O4P- 2 122.9853 -15.19
  140.0119 C2H7NO4P- 3 140.0118 0.87
  196.0379 C9H8O5- 3 196.0377 0.74
  211.97 C11HO3P- 2 211.9669 14.85
  212.0348 C12H6NO3- 4 212.0353 -2.29
  212.125 C8H20O6- 5 212.1265 -7.15
  213.1865 C9H28NO2P- 3 213.1863 0.94
  214.1891 C5H28NO7- 5 214.1871 9.39
  311.0517 C17H12O4P- 3 311.0479 12.29
  351.1905 C16H32O6P- 1 351.1942 -10.47
  367.1947 C16H32O7P- 1 367.1891 15.17
  410.2317 C18H37NO7P- 1 410.2313 0.85
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9596 991 32
  94.9888 82.7 2
  122.9834 126 4
  140.0119 1074.2 35
  196.0379 2621.9 87
  211.97 75.1 2
  212.0348 33.2 1
  212.125 87.1 2
  213.1865 30003.8 999
  214.1891 2802.5 93
  311.0517 36.8 1
  351.1905 31.1 1
  367.1947 31.2 1
  410.2317 555 18
//