ACCESSION: MSBNK-Antwerp_Univ-METOX_N106014_1273
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 139-395
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min
AC$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$FOCUSED_ION: BASE_PEAK 412.2474
MS$FOCUSED_ION: PRECURSOR_M/Z 394.2353
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5901
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$SPLASH: splash10-000l-0891000000-2c41c8040f865ea57aec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.1354 C9H17N+ 3 139.1356 -1.03
  151.099 C9H13NO+ 3 151.0992 -1.28
  237.2135 C8H31NO6+ 3 237.2146 -4.75
  293.1853 C13H27NO6+ 3 293.1833 6.94
  294.1882 C13H28NO6+ 4 294.1911 -9.9
  303.1929 C12H32O6P+ 2 303.1931 -0.68
  313.0232 C16H10O5P+ 1 313.026 -8.93
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  139.1354 226.3 999
  151.099 83.2 367
  237.2135 47 207
  293.1853 148.6 655
  294.1882 119 525
  303.1929 28 123
  313.0232 37.1 163
//