ACCESSION: MSBNK-Antwerp_Univ-METOX_N106106_FB57
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-399
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$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 480.3085
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13891
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$SPLASH: splash10-0a5j-9403000000-75ee0cfdf8b633e3c1b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0856 C5H11+ 2 71.0855 1.36
  79.0545 C2H10NP+ 2 79.0545 -0.02
  81.0703 C2H12NP+ 2 81.0702 1.69
  83.0489 C5H7O+ 2 83.0491 -2.47
  83.0852 C6H11+ 2 83.0855 -4.47
  93.0688 C7H9+ 3 93.0699 -11.77
  95.0851 C7H11+ 3 95.0855 -4.66
  98.9831 H4O4P+ 1 98.9842 -11.25
  107.0851 C8H11+ 3 107.0855 -4.11
  109.1004 C8H13+ 3 109.1012 -6.99
  111.1169 C8H15+ 3 111.1168 0.31
  135.1179 C6H18NP+ 2 135.1171 5.89
  308.2972 C20H38NO+ 5 308.2948 7.87
  339.2899 C17H42NO3P+ 4 339.2897 0.75
  398.2424 C18H39O7P+ 2 398.2428 -1.11
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0856 187.5 248
  79.0545 344 455
  81.0703 324.4 429
  83.0489 89.4 118
  83.0852 289 382
  93.0688 58.9 77
  95.0851 755 999
  98.9831 192.5 254
  107.0851 366.8 485
  109.1004 317.8 420
  111.1169 238.1 315
  135.1179 210.1 277
  308.2972 268.1 354
  339.2899 330.5 437
  398.2424 155.7 206
//