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MassBank Record: KO001656

Prostaglandin F2a; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001656
RECORD_TITLE: Prostaglandin F2a; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P066

CH$NAME: Prostaglandin F2a
CH$NAME: Dinoprost
CH$NAME: PGF2a
CH$NAME: (5Z,13E,15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-diene-1-oic acid
CH$NAME: 9a,11a-PGF2
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H34O5
CH$EXACT_MASS: 354.24062
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O
CH$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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
CH$LINK: CAS 551-11-1
CH$LINK: CAYMAN 16010
CH$LINK: CHEBI 15553
CH$LINK: COMPTOX DTXSID9022946
CH$LINK: INCHIKEY PXGPLTODNUVGFL-YNNPMVKQSA-N
CH$LINK: KEGG C00639
CH$LINK: LIPIDBANK XPR1501
CH$LINK: NIKKAJI J9.246K
CH$LINK: PUBCHEM CID:5280363

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 353
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0009000000-cd642664d59adb85ae59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  97.200 643565.0 8
  107.900 44554.5 1
  216.800 94059.5 1
  234.900 24752.5 1
  279.400 118812.0 1
  281.100 89109.0 1
  309.300 49505.0 1
  315.500 64356.5 1
  317.700 193069.5 2
  335.300 44554.5 1
  353.700 81049586.0 999
//

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