ACCESSION: MSBNK-Antwerp_Univ-METOX_N106016_CC60
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-946
AC$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 434.2278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26763
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$SPLASH: splash10-006x-0249000000-5adc7c22e8f93bf5991f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0495 H10NOP+ 2 71.0495 0.56
  120.9651 H3NaO4P+ 1 120.9661 -8.48
  145.999 C8H2O3+ 7 145.9998 -6.04
  164.0099 C8H4O4+ 7 164.0104 -3.17
  195.0006 C12H4OP+ 5 194.9994 5.78
  195.0681 C13H9NO+ 5 195.0679 1.33
  215.1945 C5H29NO7+ 8 215.1939 3.18
  271.2275 C12H34NO3P+ 8 271.2271 1.61
  272.227 C16H33OP+ 7 272.2264 2.41
  311.2222 C14H34NO4P+ 7 311.222 0.54
  312.2242 C9H38NaO7P+ 9 312.2247 -1.79
  371.0814 C17H19NNaO5P+ 1 371.0893 -21.22
  373.1761 C16H31NaO6P+ 2 373.175 2.9
  391.1863 C16H33NaO7P+ 2 391.1856 1.74
  392.1907 C16H34NaO7P+ 4 392.1934 -7.09
  434.2327 C18H38NNaO7P+ 1 434.2278 11.36
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0495 96 30
  120.9651 158.7 49
  145.999 59 18
  164.0099 516.3 161
  195.0006 313.5 98
  195.0681 63.7 19
  215.1945 27.5 8
  271.2275 1952.2 610
  272.227 103.4 32
  311.2222 230.4 72
  312.2242 54.2 16
  371.0814 63.8 19
  373.1761 322.9 101
  391.1863 3193.2 999
  392.1907 277.5 86
  434.2327 335 104
//