ACCESSION: MSBNK-RIKEN-PR101006
RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Prostaglandin E1
CH$NAME: PGE1
CH$NAME: Alprostadil
CH$NAME: (11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-enoic acid
CH$NAME: (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
CH$NAME: 11,15-Dihydroxy-9-oxoprost-13-en-1-oic Acid
CH$NAME: Caverject
CH$NAME: Lipoprost
CH$NAME: Liple
CH$NAME: Minprog
CH$NAME: Prostandin
CH$NAME: Prostivas
CH$NAME: Topiglan
CH$NAME: 3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentaneheptanoic acid
CH$NAME: Liprostin
CH$COMPOUND_CLASS: Prostaglandins
CH$FORMULA: C₂₀H₃₄O₅
CH$EXACT_MASS: 354.24062
CH$SMILES: CCCCC[C@H](O)C=C[C@@H]([C@H](O)1)[C@@H](CCCCCCC(O)=O)C(=O)C1
CH$IUPAC: InChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CAS 745-65-3
CH$LINK: CHEMSPIDER 4444306
CH$LINK: KEGG C04741
CH$LINK: LIPIDBANK XPR1400
CH$LINK: LIPIDMAPS LMFA03010134
CH$LINK: PUBCHEM CID:5280723
CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N
CH$LINK: COMPTOX DTXSID9022578

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 353.23281
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014r-0149000000-b556dff11e7b939f5fc3
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  113.0977 428.9 103
  191.1441 501 121
  235.1341 1860 448
  273.2233 1408 339
  317.2104 4149 999
  335.2249 1132 273
  353.2328 859.5 207
//