ACCESSION: MSBNK-Antwerp_Univ-METOX_N106006_FB57
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-801
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$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$FOCUSED_ION: BASE_PEAK 412.2473
MS$FOCUSED_ION: PRECURSOR_M/Z 412.2459
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14895
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$SPLASH: splash10-00dj-9310000000-eaf8e2181cbf7c801890
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0862 CH14NP+ 2 71.0858 4.82
  73.064 C4H9O+ 2 73.0648 -10.82
  81.0688 C6H9+ 2 81.0699 -12.82
  83.0603 C2H12OP+ 1 83.062 -20.48
  85.1013 C6H13+ 2 85.1012 1.66
  95.0851 C7H11+ 3 95.0855 -4.59
  97.0981 H18O3P+ 1 97.0988 -7.18
  98.983 H4O4P+ 1 98.9842 -12.14
  103.0738 C5H11O2+ 2 103.0754 -14.74
  104.9831 C2HO5+ 1 104.9818 11.98
  109.0989 CH18O3P+ 3 109.0988 1.21
  121.1015 C5H16NP+ 3 121.1015 0.35
  123.1129 C2H20O3P+ 2 123.1145 -12.81
  155.0132 C6H6NO2P+ 3 155.0131 0.6
  197.1951 C6H29O6+ 4 197.1959 -3.82
  240.2326 C15H30NO+ 5 240.2322 1.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0862 672.9 999
  73.064 173.2 257
  81.0688 164.8 244
  83.0603 61.6 91
  85.1013 156 231
  95.0851 621.9 923
  97.0981 71.4 106
  98.983 444.5 659
  103.0738 208.4 309
  104.9831 104.2 154
  109.0989 47.2 70
  121.1015 265.3 393
  123.1129 78.4 116
  155.0132 64.7 96
  197.1951 33.6 49
  240.2326 512.4 760
//