ACCESSION: MSBNK-Antwerp_Univ-METOX_N104116_CC60
RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 131-377
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min
AC$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$FOCUSED_ION: BASE_PEAK 388.3949
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7973
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$SPLASH: splash10-004i-0009000000-ddf66bd197838a9857cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0345 C5H7O4+ 2 131.0339 4.78
  275.1743 C19H24Na+ 1 275.177 -10.03
  302.1863 C17H27NaO3+ 2 302.1852 3.59
  321.1656 C16H26NaO5+ 2 321.1672 -5.08
  375.2152 C20H32NaO5+ 1 375.2142 2.81
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  131.0345 101.9 93
  275.1743 107.7 99
  302.1863 115.1 106
  321.1656 58.7 54
  375.2152 1085 999
//