ACCESSION: MSBNK-Antwerp_Univ-METOX_N106106_F638
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-712
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$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$FOCUSED_ION: BASE_PEAK 480.3097
MS$FOCUSED_ION: PRECURSOR_M/Z 480.3085
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64403
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$SPLASH: splash10-000i-0009300000-8236b2229a7567e14674
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.087 CH14NP+ 2 71.0858 16.48
  81.0703 C2H12NP+ 2 81.0702 1.13
  135.1128 C3H20O3P+ 2 135.1145 -12.12
  155.0084 C3H8O5P+ 3 155.0104 -13.02
  156.0118 C10H5P+ 3 156.0123 -3.14
  198.0492 C12H9NP+ 4 198.0467 12.69
  209.1976 C10H27NO3+ 3 209.1985 -4.37
  216.0619 C9H12O6+ 5 216.0628 -4.37
  265.253 C14H36NOP+ 5 265.2529 0.35
  266.2542 C10H36NO6+ 5 266.2537 1.95
  308.2977 C20H38NO+ 5 308.2948 9.45
  309.298 C10H46O7P+ 5 309.2976 1.3
  316.9516 C16NO5P+ 1 316.9509 2.3
  339.289 C21H39O3+ 4 339.2894 -1
  340.2936 C14H45O6P+ 4 340.2948 -3.64
  398.2367 C18H39O7P+ 4 398.2428 -15.3
  418.1705 C22H29NO5P+ 1 418.1778 -17.48
  419.2548 C21H40O6P+ 1 419.2557 -2.2
  420.2631 C21H41O6P+ 1 420.2635 -1.04
  462.3003 C23H45NO6P+ 1 462.2979 5.27
  463.3049 C23H46NO6P+ 1 463.3057 -1.8
  480.3087 C23H47NO7P+ 1 480.3085 0.42
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  71.087 30.1 3
  81.0703 226.1 25
  135.1128 56.3 6
  155.0084 242.6 27
  156.0118 47.5 5
  198.0492 164.9 18
  209.1976 55.5 6
  216.0619 386.2 43
  265.253 530.2 59
  266.2542 118.9 13
  308.2977 400.8 44
  309.298 63.3 7
  316.9516 121.3 13
  339.289 8931.6 999
  340.2936 1286.3 143
  398.2367 55.2 6
  418.1705 58 6
  419.2548 537.3 60
  420.2631 122 13
  462.3003 1472.5 164
  463.3049 95.7 10
  480.3087 2348.1 262
//