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MassBank Record: PS121008

11,15-Dihydroxy-9-oxoprost-13-en-1-oic Acid, Topiglan, 3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentaneheptanoic acid, (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate, (11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-enoic acid, Minprog, PGE1, Alprostadil, Prostaglandin E1, Prostivas, Caverject, Lipoprost, Prostandin, Liple, Liprostin; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS121008
RECORD_TITLE: 11,15-Dihydroxy-9-oxoprost-13-en-1-oic Acid, Topiglan, 3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentaneheptanoic acid, (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate, (11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-enoic acid, Minprog, PGE1, Alprostadil, Prostaglandin E1, Prostivas, Caverject, Lipoprost, Prostandin, Liple, Liprostin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 164-14381.
COMMENT: PRIMe compound in-house ID V0084
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 11,15-Dihydroxy-9-oxoprost-13-en-1-oic Acid
CH$NAME: Topiglan
CH$NAME: 3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentaneheptanoic acid
CH$NAME: (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
CH$NAME: (11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-enoic acid
CH$NAME: Minprog
CH$NAME: PGE1
CH$NAME: Alprostadil
CH$NAME: Prostaglandin E1
CH$NAME: Prostivas
CH$NAME: Caverject
CH$NAME: Lipoprost
CH$NAME: Prostandin
CH$NAME: Liple
CH$NAME: Liprostin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Prostaglandin
CH$FORMULA: C20H34O5
CH$EXACT_MASS: 354.487
CH$SMILES: CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
CH$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)
CH$LINK: CAS 745-65-3
CH$LINK: KEGG C04741
CH$LINK: PUBCHEM CID:5280723
CH$LINK: INCHIKEY GMVPRGQOIOIIMI-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 353.47

PK$SPLASH: splash10-014i-0019000000-781d6f93edfd11e184e5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  235.0 42612.0 206
  317.0 206636.0 999
  318.0 19191.0 93
  335.0 19225.0 93
  336.0 7618.0 37
  353.0 10306.0 50
//

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