ACCESSION: MSBNK-Antwerp_Univ-METOX_N106106_EF88
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-547
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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 49360
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$SPLASH: splash10-000i-1209000000-ed21896b107e480f4f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0705 C2H12NP+ 2 81.0702 3.95
  85.102 C2H16NP+ 2 85.1015 6.32
  93.0705 C3H12NP+ 2 93.0702 3.17
  95.086 C3H14NP+ 2 95.0858 1.77
  97.1003 C7H13+ 3 97.1012 -8.56
  98.9853 H4O4P+ 2 98.9842 11.29
  106.0896 C5H15P+ 1 106.0906 -9.25
  107.0858 C4H14NP+ 3 107.0858 -0.1
  109.1009 C8H13+ 3 109.1012 -2.31
  111.0818 C3H14NOP+ 2 111.0808 9.63
  111.1165 C8H15+ 3 111.1168 -3.33
  121.1009 C9H13+ 3 121.1012 -2.69
  123.0818 C4H14NOP+ 2 123.0808 8.62
  135.1163 C10H15+ 3 135.1168 -4.03
  137.129 C3H22O3P+ 2 137.1301 -8.33
  155.0089 C3H8O5P+ 2 155.0104 -9.72
  160.1248 C8H19NP+ 3 160.125 -0.75
  173.0214 C3H10O6P+ 3 173.021 2.33
  198.0486 C12H9NP+ 5 198.0467 9.57
  240.9838 C16H2OP+ 2 240.9838 0.23
  245.2291 C14H32NP+ 6 245.2267 10.01
  247.2416 C18H31+ 3 247.242 -1.79
  248.2429 C10H34NO5+ 3 248.2431 -0.94
  249.0823 C17H14P+ 4 249.0828 -1.94
  256.9648 C15NO2P+ 2 256.9661 -5.11
  265.2519 C18H33O+ 5 265.2526 -2.6
  308.2947 C20H38NO+ 5 308.2948 -0.33
  339.2901 C17H42NO3P+ 4 339.2897 1.31
  340.295 C14H45O6P+ 4 340.2948 0.64
  349.232 C14H38O7P+ 5 349.235 -8.38
  480.3056 C23H47NO7P+ 1 480.3085 -5.94
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  81.0705 185.6 24
  85.102 136.9 18
  93.0705 79.5 10
  95.086 260.3 34
  97.1003 291.2 38
  98.9853 145.3 19
  106.0896 84.6 11
  107.0858 78.1 10
  109.1009 138.8 18
  111.0818 153.7 20
  111.1165 340.9 45
  121.1009 456 60
  123.0818 134.7 17
  135.1163 227.3 30
  137.129 174.7 23
  155.0089 215.1 28
  160.1248 49.4 6
  173.0214 413 54
  198.0486 59 7
  240.9838 148.5 19
  245.2291 76 10
  247.2416 89 11
  248.2429 104 13
  249.0823 138.7 18
  256.9648 194.5 25
  265.2519 265 35
  308.2947 1009.5 134
  339.2901 7513.3 999
  340.295 971.9 129
  349.232 33 4
  480.3056 48.3 6
//