ACCESSION: MSBNK-Antwerp_Univ-METOX_N104126_9C9C
RECORD_TITLE: Prostaglandin E2; 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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1642
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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 351.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17414
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$SPLASH: splash10-05g0-0900000000-14a08690313d82fb6ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0326 C5H5O- 1 81.0346 -24.68
  95.0496 C6H7O- 1 95.0502 -7.15
  105.0707 C8H9- 1 105.071 -2.3
  107.0504 C7H7O- 1 107.0502 1.88
  113.0955 C7H13O- 1 113.0972 -14.96
  119.048 C8H7O- 1 119.0502 -18.98
  119.0877 C9H11- 1 119.0866 9.15
  120.0598 C8H8O- 1 120.0581 14.41
  121.0684 C8H9O- 1 121.0659 20.99
  129.0712 C10H9- 1 129.071 1.84
  135.0843 C9H11O- 1 135.0815 20.2
  141.068 C11H9- 1 141.071 -21.43
  145.0659 C10H9O- 1 145.0659 0.21
  145.111 C4H17O5- 1 145.1081 19.57
  147.0797 C10H11O- 1 147.0815 -12.38
  157.0667 C11H9O- 1 157.0659 5.32
  173.1352 C13H17- 2 173.1336 9.3
  175.1148 C12H15O- 1 175.1128 11.21
  186.106 C13H14O- 1 186.105 5.5
  187.1137 C13H15O- 1 187.1128 4.69
  189.128 C13H17O- 1 189.1285 -2.61
  189.163 C14H21- 1 189.1649 -9.99
  213.1239 C15H17O- 1 213.1285 -21.3
  214.1262 C11H18O4- 1 214.1211 24.1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  81.0326 80.4 279
  95.0496 44 152
  105.0707 198.5 689
  107.0504 181.2 629
  113.0955 51.2 177
  119.048 86.3 299
  119.0877 76.4 265
  120.0598 206.8 718
  121.0684 287.6 999
  129.0712 88.3 306
  135.0843 127.2 441
  141.068 16.2 56
  145.0659 257.9 895
  145.111 15.1 52
  147.0797 61.2 212
  157.0667 100 347
  173.1352 134.9 468
  175.1148 68.4 237
  186.106 66.5 231
  187.1137 38.3 132
  189.128 202.6 703
  189.163 33.5 116
  213.1239 109.3 379
  214.1262 35.6 123
//