ACCESSION: MSBNK-Antwerp_Univ-METOX_N106117_2347
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; 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 1061

CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₃H₄₆NO₇P
CH$EXACT_MASS: 479.3012
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O
CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1
CH$LINK: CHEBI 74971
CH$LINK: LIPIDMAPS LMGP02050004
CH$LINK: PUBCHEM CID:9547071
CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N
CH$LINK: CHEMSPIDER 7826021

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-442
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min
AC$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$FOCUSED_ION: BASE_PEAK 480.3103
MS$FOCUSED_ION: PRECURSOR_M/Z 502.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4564
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$SPLASH: splash10-000y-7920100000-1ea739be8041eff9ad2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0691 C6H9+ 4 81.0699 -10.06
  83.0839 H15NNaP+ 4 83.0834 5.78
  93.0683 CH13NNaP+ 5 93.0678 5.95
  95.0841 CH15NNaP+ 5 95.0834 7.32
  109.1021 C4H16NP+ 2 109.1015 5.71
  121.1003 C9H13+ 5 121.1012 -6.91
  145.9842 C4H2O6+ 5 145.9846 -2.36
  194.9999 C12H4OP+ 4 194.9994 2.42
  205.1812 C7H28NO3P+ 8 205.1801 5.26
  255.2367 C3H39NNaO7P+ 9 255.2356 4.08
  256.9638 C13HNNaO2P+ 6 256.9637 0.45
  321.2821 C12H42NaO7+ 12 321.2823 -0.57
  441.2365 C21H39NaO6P+ 3 441.2376 -2.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  81.0691 137.1 541
  83.0839 121.2 478
  93.0683 92.2 364
  95.0841 144.3 570
  109.1021 137.5 543
  121.1003 50.5 199
  145.9842 147.3 581
  194.9999 252.9 999
  205.1812 42.9 169
  255.2367 62.6 247
  256.9638 43.6 172
  321.2821 32.1 126
  441.2365 120 473
//