ACCESSION: MSBNK-Antwerp_Univ-METOX_N106117_9EE2
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 104-504
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min
AC$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$FOCUSED_ION: BASE_PEAK 480.31
MS$FOCUSED_ION: PRECURSOR_M/Z 502.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24484
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$SPLASH: splash10-0zfr-0111960000-89baa8060a1eeebe7bc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  104.9932 C4H2NaO2+ 2 104.9947 -13.96
  120.9649 H3NaO4P+ 1 120.9661 -9.88
  164.0057 C6H5NaO4+ 4 164.008 -14.23
  187.0964 C9H15O4+ 8 187.0965 -0.58
  211.2049 C14H27O+ 8 211.2056 -3.29
  262.9743 C12H3NNaO3P+ 6 262.9743 0.13
  277.1772 C15H26NaO3+ 9 277.1774 -0.8
  338.9637 C23O2P+ 8 338.963 1.96
  339.2854 C12H45NaO6P+ 9 339.2846 2.49
  380.2807 C21H42NaO2P+ 13 380.2815 -2.08
  417.9655 C22H4NaO6P+ 1 417.9638 4.18
  420.9713 C21H5NNaO6P+ 2 420.9747 -8.03
  441.2346 C21H39NaO6P+ 4 441.2376 -6.85
  443.0981 C23H18NNaO7+ 2 443.0975 1.18
  459.2497 C23H40O7P+ 2 459.2506 -2.01
  460.2548 C21H42NaO7P+ 4 460.256 -2.58
  502.2909 C23H46NNaO7P+ 1 502.2904 0.92
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  104.9932 62.5 29
  120.9649 115.3 54
  164.0057 233.9 110
  187.0964 142.7 67
  211.2049 141.6 66
  262.9743 172.8 81
  277.1772 44.9 21
  338.9637 148.6 70
  339.2854 416.7 197
  380.2807 53.8 25
  417.9655 69.2 32
  420.9713 679.6 321
  441.2346 656.2 310
  443.0981 87.7 41
  459.2497 1302.1 615
  460.2548 59.6 28
  502.2909 2112.1 999
//