ACCESSION: MSBNK-Antwerp_Univ-METOX_N106206_EF88
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-525
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min
AC$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$FOCUSED_ION: BASE_PEAK 338.3431
MS$FOCUSED_ION: PRECURSOR_M/Z 524.2983
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24230
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$SPLASH: splash10-000i-3309000000-bce78404a6a91a00e0b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0707 C2H12NP+ 2 81.0702 5.71
  88.0391 C3H6NO2+ 1 88.0393 -1.87
  91.0521 H12O3P+ 2 91.0519 2.85
  93.0705 C3H12NP+ 2 93.0702 3.77
  97.0631 C6H9O+ 2 97.0648 -16.94
  98.9838 H4O4P+ 1 98.9842 -3.53
  106.0492 C3H8NO3+ 2 106.0499 -6.39
  109.0991 CH18O3P+ 3 109.0988 2.51
  121.0996 C2H18O3P+ 3 121.0988 6.18
  155.0089 C3H8O5P+ 3 155.0104 -9.41
  173.0194 C3H10O6P+ 5 173.021 -9.02
  181.1586 C12H21O+ 3 181.1587 -0.34
  186.0176 C10H4NO3+ 4 186.0186 -5.35
  242.0458 C13H8NO4+ 5 242.0448 4.19
  253.2519 C17H33O+ 5 253.2526 -2.85
  262.9749 C11H4O6P+ 3 262.974 3.38
  265.25 C11H38O4P+ 6 265.2502 -0.95
  339.289 C21H39O3+ 8 339.2894 -1.24
  340.2923 C13H42NO8+ 7 340.2905 5.17
  352.2817 C18H40O6+ 7 352.2819 -0.82
  353.2776 C17H39NO6+ 7 353.2772 1.28
  403.9534 C23HO6P+ 3 403.9505 7.24
  419.2633 C21H39O8+ 5 419.2639 -1.62
  492.3285 C24H46NO9+ 1 492.3167 23.91
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  81.0707 123.6 44
  88.0391 541.3 196
  91.0521 214 77
  93.0705 61.2 22
  97.0631 141.3 51
  98.9838 298.6 108
  106.0492 362.8 131
  109.0991 109.9 39
  121.0996 103 37
  155.0089 471.7 171
  173.0194 159.1 57
  181.1586 122.7 44
  186.0176 61 22
  242.0458 26 9
  253.2519 40.5 14
  262.9749 93.6 33
  265.25 103.4 37
  339.289 2752.3 999
  340.2923 643.3 233
  352.2817 207.8 75
  353.2776 45.1 16
  403.9534 68 24
  419.2633 130.7 47
  492.3285 100.1 36
//