ACCESSION: MSBNK-Antwerp_Univ-METOX_N104114_E098
RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+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 1041

CH$NAME: Prostaglandin E2
CH$NAME: Dinoprostone
CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.2250
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CAS 363-24-6
CH$LINK: CHEBI 15551
CH$LINK: KEGG C00584
CH$LINK: LIPIDMAPS LMFA03010003
CH$LINK: PUBCHEM CID:5280360
CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N
CH$LINK: CHEMSPIDER 4444059

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-337
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$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$FOCUSED_ION: BASE_PEAK 388.3946
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24060
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$SPLASH: splash10-01c1-1891000000-42001ca6b6fc7c578a83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.054 C6H7+ 1 79.0542 -2.37
  81.0694 C6H9+ 1 81.0699 -5.65
  95.0858 C7H11+ 1 95.0855 2.42
  105.0686 C8H9+ 1 105.0699 -11.78
  109.1 C8H13+ 1 109.1012 -10.57
  119.0851 C9H11+ 1 119.0855 -3.91
  121.0995 C9H13+ 1 121.1012 -13.89
  123.0812 C8H11O+ 1 123.0804 6.51
  131.0869 C10H11+ 1 131.0855 10.78
  135.0798 C9H11O+ 1 135.0804 -4.84
  141.0701 C11H9+ 1 141.0699 1.34
  146.0708 C10H10O+ 1 146.0726 -12.36
  147.1196 C11H15+ 1 147.1168 19.05
  157.102 C12H13+ 1 157.1012 5.51
  169.1013 C13H13+ 1 169.1012 0.53
  171.1155 C13H15+ 1 171.1168 -7.81
  173.0964 C12H13O+ 1 173.0961 1.73
  173.1348 C13H17+ 1 173.1325 13.65
  183.1159 C14H15+ 1 183.1168 -5.07
  189.0876 C12H13O2+ 1 189.091 -18.08
  191.1067 C12H15O2+ 1 191.1067 0.27
  195.1216 C15H15+ 1 195.1168 24.24
  197.1322 C15H17+ 1 197.1325 -1.43
  199.1113 C14H15O+ 1 199.1117 -2.39
  201.1313 C14H17O+ 1 201.1274 19.3
  203.1779 C15H23+ 1 203.1794 -7.42
  209.1504 C13H21O2+ 1 209.1536 -15.52
  211.1475 C16H19+ 1 211.1481 -2.87
  215.1079 C14H15O2+ 1 215.1067 5.84
  219.1734 C15H23O+ 1 219.1743 -4.33
  227.1779 C17H23+ 1 227.1794 -6.66
  229.1966 C17H25+ 1 229.1951 6.74
  233.1585 C15H21O2+ 1 233.1536 20.81
  239.1781 C18H23+ 1 239.1794 -5.44
  245.1928 C17H25O+ 1 245.19 11.36
  247.2053 C17H27O+ 1 247.2056 -1.28
  253.1977 C19H25+ 1 253.1951 10.18
  255.1773 C18H23O+ 1 255.1743 11.73
  257.1864 C18H25O+ 1 257.19 -13.98
  263.1742 C20H23+ 1 263.1794 -19.95
  263.196 C17H27O2+ 1 263.2006 -17.41
  265.2163 C17H29O2+ 1 265.2162 0.46
  271.2055 C19H27O+ 1 271.2056 -0.65
  273.1875 C18H25O2+ 1 273.1849 9.62
  274.1877 C18H26O2+ 1 274.1927 -18.5
  291.1909 C18H27O3+ 1 291.1955 -15.75
  299.1998 C20H27O2+ 1 299.2006 -2.52
  317.2083 C20H29O3+ 1 317.2111 -8.92
  335.2219 C20H31O4+ 1 335.2217 0.56
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  79.054 109.4 255
  81.0694 206.3 480
  95.0858 182.8 426
  105.0686 110.4 257
  109.1 194.4 452
  119.0851 181.4 422
  121.0995 43.5 101
  123.0812 126.1 293
  131.0869 142.6 332
  135.0798 156.1 363
  141.0701 73.4 171
  146.0708 108.9 253
  147.1196 90.1 209
  157.102 66.7 155
  169.1013 133.9 311
  171.1155 245 570
  173.0964 248.1 578
  173.1348 124.5 290
  183.1159 102 237
  189.0876 38.1 88
  191.1067 201 468
  195.1216 156.5 364
  197.1322 68.9 160
  199.1113 117.9 274
  201.1313 84.9 197
  203.1779 133.9 312
  209.1504 27.4 63
  211.1475 39.9 92
  215.1079 84.9 197
  219.1734 39.2 91
  227.1779 150.5 350
  229.1966 169.5 394
  233.1585 215.7 502
  239.1781 116.3 271
  245.1928 205.7 479
  247.2053 92 214
  253.1977 74.6 173
  255.1773 208.6 486
  257.1864 143.2 333
  263.1742 179.5 418
  263.196 212.9 496
  265.2163 254.3 592
  271.2055 26.4 61
  273.1875 50.7 118
  274.1877 61.2 142
  291.1909 74.6 173
  299.1998 368.3 858
  317.2083 428.7 999
  335.2219 141.2 329
//