ACCESSION: MSBNK-Antwerp_Univ-METOX_N106226_9CB7
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1505
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$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 75179
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$SPLASH: splash10-0fki-0500980000-828b9b297ba368e63c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9588 O3P- 1 78.9591 -3.6
  79.9653 HO3P- 1 79.9669 -19.25
  146.0155 C12H2- 3 146.0162 -4.85
  152.9956 C3H6O5P- 3 152.9958 -1.3
  171.003 C2H5NO8- 3 171.0021 5.55
  177.2697 C9H38P- 3 177.2717 -11.26
  335.1906 C22H25NO2- 6 335.1891 4.41
  341.97 C18NO7- 3 341.968 5.67
  406.2579 C16H41NO8P- 6 406.2575 1.01
  433.0855 C24H18O6P- 4 433.0846 1.97
  435.2514 C21H40O7P- 5 435.2517 -0.79
  436.2582 C21H41O7P- 5 436.2595 -3.18
  522.2838 C24H45NO9P- 1 522.2837 0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  78.9588 426.7 84
  79.9653 109.1 21
  146.0155 42.2 8
  152.9956 2747.1 544
  171.003 63.3 12
  177.2697 82.5 16
  335.1906 28.1 5
  341.97 60 11
  406.2579 86.5 17
  433.0855 36.2 7
  435.2514 4123.3 817
  436.2582 905.9 179
  522.2838 5041.6 999
//