ACCESSION: MSBNK-Antwerp_Univ-METOX_N106226_B8BB
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 20eV; 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 1062

CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₆NO₉P
CH$EXACT_MASS: 523.2910
CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O
CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1
CH$LINK: CHEBI 52649
CH$LINK: LIPIDMAPS LMGP03050001
CH$LINK: PUBCHEM CID:9547099
CH$LINK: INCHIKEY JZWNYZVVZXZRRH-YFKVPUFHSA-N
CH$LINK: CHEMSPIDER 7826049

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1670
AC$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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 522.2837
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65762
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$SPLASH: splash10-0udi-1900400000-11331250a2f0c084295a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.959 O3P- 1 78.9591 -0.81
  96.9704 H2O4P- 2 96.9696 8.16
  113.0956 H18O4P- 3 113.0948 6.91
  122.2834 C3H38O3- 2 122.2826 5.87
  144.316 C3H45O2P- 1 144.3163 -1.91
  152.9957 C3H6O5P- 3 152.9958 -0.56
  153.9971 C10H3P- 3 153.9978 -4.44
  171.0069 C3H8O6P- 3 171.0064 2.77
  182.1005 C3H18O8- 3 182.1007 -1.27
  216.9957 C10H4NO3P- 5 216.9934 10.29
  226.3262 C10H45NOP- 2 226.3244 7.73
  321.3155 C22H41O- 4 321.3163 -2.38
  417.2436 C24H36NO3P- 6 417.2438 -0.53
  435.2521 C21H40O7P- 6 435.2517 0.94
  436.2551 C20H38NO9- 5 436.2552 -0.3
  464.3049 C23H44O9- 1 464.2991 12.44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.959 1144.2 164
  96.9704 153.1 21
  113.0956 40.2 5
  122.2834 15.8 2
  144.316 78 11
  152.9957 6957.1 999
  153.9971 126 18
  171.0069 244.7 35
  182.1005 21 3
  216.9957 116.8 16
  226.3262 53.8 7
  321.3155 240.5 34
  417.2436 142.1 20
  435.2521 2969 426
  436.2551 631.1 90
  464.3049 56.5 8
//