ACCESSION: MSBNK-Antwerp_Univ-METOX_N106226_9C9C
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1364
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min
AC$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 53748
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$SPLASH: splash10-0ufr-6910000000-c2a412b5fa76231d8630
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.1094 CH18OP- 1 77.1101 -9.37
  78.9595 O3P- 1 78.9591 6.21
  96.9688 H2O4P- 1 96.9696 -8.59
  97.0136 CH5O5- 1 97.0142 -6.94
  150.978 C3H4O5P- 3 150.9802 -14.22
  152.9958 C3H6O5P- 3 152.9958 -0.32
  153.9979 C10H3P- 2 153.9978 0.86
  173.9944 C2H7O7P- 4 173.9935 5.24
  281.2524 C11H37O7- 6 281.2545 -7.39
  281.3112 C9H45O8- 5 281.312 -2.67
  282.2481 C18H35P- 6 282.2482 -0.15
  293.2903 C13H41O6- 5 293.2909 -1.89
  293.3064 C13H44NO3P- 5 293.3064 -0.21
  462.126 C22H25NO8P- 1 462.1323 -13.63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.1094 33 5
  78.9595 4140.5 666
  96.9688 435.9 70
  97.0136 24 3
  150.978 180.9 29
  152.9958 6208.5 999
  153.9979 164.8 26
  173.9944 49.7 7
  281.2524 462 74
  281.3112 36.2 5
  282.2481 37 5
  293.2903 186 29
  293.3064 82.8 13
  462.126 25.8 4
//