ACCESSION: MSBNK-Antwerp_Univ-METOX_N106006_EF88
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-414
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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$FOCUSED_ION: BASE_PEAK 412.2477
MS$FOCUSED_ION: PRECURSOR_M/Z 412.2459
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 48206
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$SPLASH: splash10-00di-2190000000-5b51c23583268475236e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0499 H10NOP+ 2 71.0495 6.95
  71.085 C5H11+ 2 71.0855 -7.14
  81.0694 C6H9+ 2 81.0699 -5.26
  85.1008 C6H13+ 2 85.1012 -4.37
  95.0841 H16O3P+ 3 95.0832 9.69
  97.1008 C7H13+ 3 97.1012 -4.07
  97.263 H35NO3+ 1 97.2611 19.28
  98.1075 H19O3P+ 3 98.1066 8.84
  98.9833 H4O4P+ 1 98.9842 -8.99
  103.0742 C5H11O2+ 2 103.0754 -11.54
  104.9908 C6H2P+ 1 104.9889 18.69
  109.0636 C7H9O+ 3 109.0648 -10.51
  109.1001 C8H13+ 3 109.1012 -9.96
  123.1197 C5H18NP+ 3 123.1171 20.63
  137.1294 C3H22O3P+ 3 137.1301 -5.11
  155.0098 C3H8O5P+ 4 155.0104 -3.63
  173.018 C10H6OP+ 2 173.0151 16.63
  179.1787 C13H23+ 3 179.1794 -4.31
  197.1894 C13H25O+ 3 197.19 -2.8
  198.0502 C9H10O5+ 5 198.0523 -10.23
  215.1999 C13H27O2+ 3 215.2006 -2.84
  216.0636 C5H15NO6P+ 3 216.0632 1.97
  229.1868 C9H27NO5+ 2 229.1884 -6.75
  240.232 C15H30NO+ 4 240.2322 -0.66
  271.2267 C16H31O3+ 3 271.2268 -0.36
  272.2298 C9H37O6P+ 4 272.2322 -9.05
  320.1617 C18H24O5+ 2 320.1618 -0.39
  351.1969 C16H32O6P+ 1 351.1931 10.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  71.0499 106.6 14
  71.085 237.6 31
  81.0694 745 98
  85.1008 300.6 39
  95.0841 312 41
  97.1008 224 29
  97.263 145.9 19
  98.1075 117.1 15
  98.9833 138.3 18
  103.0742 125 16
  104.9908 171.8 22
  109.0636 165.9 21
  109.1001 198.1 26
  123.1197 48.1 6
  137.1294 98.8 13
  155.0098 566.3 74
  173.018 58 7
  179.1787 193 25
  197.1894 176.2 23
  198.0502 30.2 3
  215.1999 603.8 79
  216.0636 35 4
  229.1868 93.2 12
  240.232 406 53
  271.2267 7544.8 999
  272.2298 868.7 115
  320.1617 64.7 8
  351.1969 17.1 2
//