ACCESSION: MSBNK-Antwerp_Univ-METOX_N106206_FB57
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-951
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min
AC$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$FOCUSED_ION: BASE_PEAK 338.3428
MS$FOCUSED_ION: PRECURSOR_M/Z 524.2983
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14905
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$SPLASH: splash10-000j-9200000000-e699714fc52bbd4ea169
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0076 C2H2NO2+ 1 72.008 -5.36
  79.0533 C6H7+ 2 79.0542 -11.89
  83.0854 C6H11+ 2 83.0855 -2.1
  88.0399 C3H6NO2+ 1 88.0393 6.89
  95.0862 C3H14NP+ 2 95.0858 3.89
  96.0894 H17O3P+ 1 96.091 -16.95
  97.1012 C7H13+ 3 97.1012 0.31
  97.3458 C3H45O+ 1 97.3465 -7.45
  98.9845 H4O4P+ 2 98.9842 3.03
  107.0822 CH16O3P+ 1 107.0832 -8.69
  109.099 CH18O3P+ 3 109.0988 1.71
  111.0797 C7H11O+ 3 111.0804 -7
  121.0994 C2H18O3P+ 3 121.0988 4.82
  124.0735 H15NO4P+ 3 124.0733 1.04
  135.1123 C3H20O3P+ 2 135.1145 -15.95
  137.1318 C10H17+ 3 137.1325 -4.84
  149.1342 C7H20NP+ 2 149.1328 9.69
  211.1764 C2H30NO7P+ 3 211.1754 4.52
  216.9456 C5NO7P+ 1 216.9407 22.69
  247.241 C18H31+ 5 247.242 -4.08
  256.9641 C12H2O5P+ 2 256.9634 2.7
  306.2853 C13H40NO6+ 7 306.285 0.81
  339.2874 C14H44O6P+ 8 339.287 1.19
  340.3002 C24H38N+ 7 340.2999 1.03
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  72.0076 80.9 63
  79.0533 104.3 82
  83.0854 312.8 246
  88.0399 1267 999
  95.0862 218.3 172
  96.0894 68 53
  97.1012 95.9 75
  97.3458 22.4 17
  98.9845 760.2 599
  107.0822 89.8 70
  109.099 145 114
  111.0797 112.2 88
  121.0994 212.4 167
  124.0735 42.4 33
  135.1123 121.8 96
  137.1318 132.9 104
  149.1342 59.7 47
  211.1764 26.8 21
  216.9456 50.8 40
  247.241 91.2 71
  256.9641 90.9 71
  306.2853 33.8 26
  339.2874 161 126
  340.3002 30 23
//