ACCESSION: MSBNK-Antwerp_Univ-METOX_N106126_9CB7
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1612
AC$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$FOCUSED_ION: BASE_PEAK 478.295
MS$FOCUSED_ION: PRECURSOR_M/Z 478.2939
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 238572
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$SPLASH: splash10-0059-0070900000-18bad62eb5c4b2fc6665
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9586 O3P- 1 78.9591 -6.07
  140.0135 C9H2NO- 3 140.0142 -4.98
  143.0367 C9H5NO- 3 143.0377 -6.87
  152.9917 C2H3NO7- 2 152.9915 1.24
  196.0365 C9H8O5- 5 196.0377 -6.4
  197.0543 C5H11NO7- 3 197.0541 0.83
  214.0487 C5H13NO6P- 3 214.0486 0.43
  214.306 C9H42O4- 2 214.3089 -13.34
  220.9608 C9H2O5P- 1 220.9645 -16.89
  227.0256 C13H8O2P- 3 227.0267 -5.11
  281.2485 C18H33O2- 6 281.2486 -0.21
  282.251 C10H36NO7- 5 282.2497 4.4
  282.3399 C16H44NO2- 1 282.3378 7.64
  308.2141 C22H28O- 6 308.2146 -1.66
  478.2948 C23H45NO7P- 1 478.2939 1.81
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  78.9586 164.1 7
  140.0135 184.5 8
  143.0367 23 1
  152.9917 66.2 3
  196.0365 1503 68
  197.0543 42 1
  214.0487 417 19
  214.306 40.1 1
  220.9608 42.2 1
  227.0256 38.2 1
  281.2485 16619.2 758
  282.251 1595.4 72
  282.3399 81.1 3
  308.2141 76.2 3
  478.2948 21881.4 999
//