ACCESSION: MSBNK-Antwerp_Univ-METOX_N106126_9C9C
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1688
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 478.2954
MS$FOCUSED_ION: PRECURSOR_M/Z 478.2939
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 70885
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$SPLASH: splash10-001i-2390000000-265b1f99f7802a86633f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9597 O3P- 1 78.9591 7.95
  119.9846 C6O3- 2 119.9853 -5.45
  122.0008 C6H2O3- 3 122.0009 -0.89
  122.9835 C2H4O4P- 2 122.9853 -14.51
  140.0124 C2H7NO4P- 3 140.0118 4.42
  152.994 C3H6O5P- 2 152.9958 -11.95
  166.0238 CH11O7P- 3 166.0248 -6.25
  166.0364 C4H8NO6- 2 166.0357 4.14
  196.0361 C9H8O5- 5 196.0377 -8.09
  196.1385 C12H21P- 3 196.1386 -0.83
  214.0618 C6H15O6P- 4 214.0612 2.98
  281.2488 C14H36NO2P- 6 281.2489 -0.35
  282.2521 C11H39O5P- 5 282.2541 -7.08
  282.329 C20H42- 3 282.3292 -0.66
  326.1604 C16H24NO6- 6 326.1609 -1.55
  372.0754 C19H17O6P- 2 372.0768 -3.7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.9597 2439.5 312
  119.9846 135.4 17
  122.0008 186.3 23
  122.9835 92.8 11
  140.0124 1565.9 200
  152.994 334.5 42
  166.0238 196.4 25
  166.0364 52 6
  196.0361 851.5 109
  196.1385 44.1 5
  214.0618 19 2
  281.2488 7796.7 999
  282.2521 908.6 116
  282.329 56.4 7
  326.1604 67 8
  372.0754 19.8 2
//