ACCESSION: MSBNK-Antwerp_Univ-METOX_N106117_CC60
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 97-994
AC$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$FOCUSED_ION: BASE_PEAK 480.3106
MS$FOCUSED_ION: PRECURSOR_M/Z 502.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25738
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$SPLASH: splash10-0a4i-0102900000-75b1873572adb4df39c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.9662 H3NaO4P+ 3 120.9661 0.73
  121.1019 C5H16NP+ 4 121.1015 3.15
  145.9952 C6H3NaO3+ 4 145.9974 -15.38
  164.01 C8H4O4+ 7 164.0104 -2.46
  176.9903 C4H3NO7+ 6 176.9904 -0.63
  177.1619 C7H25NNaP+ 6 177.1617 1.13
  182.0029 C14N+ 5 182.0025 2.01
  195.0058 C6H7NNaO3P+ 8 195.0056 1.05
  256.9625 C12H2O5P+ 5 256.9634 -3.47
  260.9604 C14NO3P+ 5 260.961 -2.29
  262.9811 C12H2NNaO5+ 4 262.9825 -5.29
  272.9736 C16H2O3P+ 7 272.9736 0.04
  305.2295 C14H34NaO5+ 12 305.2298 -1.02
  338.9659 C14H5NaO7P+ 7 338.9665 -1.83
  339.2889 C21H39O3+ 9 339.2894 -1.38
  361.2755 C19H40NO3P+ 9 361.274 4.06
  393.19 C21H29O7+ 8 393.1908 -2.01
  415.0395 C23H12O6P+ 2 415.0366 7.03
  441.2389 C23H38O6P+ 2 441.2401 -2.57
  442.2487 C23H39O6P+ 2 442.2479 1.91
  459.2497 C23H40O7P+ 2 459.2506 -2.1
  460.2496 C22H39NO7P+ 4 460.2459 8.07
  484.2772 C23H44NNaO6P+ 1 484.2798 -5.42
  485.2627 C23H43NaO7P+ 2 485.2639 -2.35
  502.2921 C23H46NNaO7P+ 1 502.2904 3.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  120.9662 60.6 20
  121.1019 48.9 16
  145.9952 42.9 14
  164.01 199.2 67
  176.9903 212.6 71
  177.1619 222.1 74
  182.0029 41.5 13
  195.0058 60 20
  256.9625 99.3 33
  260.9604 72.3 24
  262.9811 75.9 25
  272.9736 35.3 11
  305.2295 119.2 40
  338.9659 560.8 188
  339.2889 457.2 153
  361.2755 145.2 48
  393.19 71.7 24
  415.0395 85.1 28
  441.2389 326.5 109
  442.2487 154.5 51
  459.2497 2968 999
  460.2496 585.2 196
  484.2772 63.4 21
  485.2627 102.1 34
  502.2921 160.2 53
//