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MassBank Record: KO001657

Prostaglandin F2a; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001657
RECORD_TITLE: Prostaglandin F2a; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
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 20 V

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

PK$SPLASH: splash10-0udi-0009000000-69d9553575061edad507
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.100 44554.5 1
  96.800 559406.5 10
  107.900 39604.0 1
  109.200 19802.0 1
  111.000 24752.5 1
  128.700 19802.0 1
  137.000 19802.0 1
  155.200 19802.0 1
  171.000 94059.5 2
  173.300 54455.5 1
  179.300 34653.5 1
  190.200 14851.5 1
  191.000 143564.5 3
  193.600 247525.0 5
  207.400 34653.5 1
  208.900 69307.0 1
  211.400 34653.5 1
  217.300 252475.5 5
  219.400 79208.0 1
  221.600 153465.5 3
  229.300 14851.5 1
  234.900 321782.5 6
  247.400 188119.0 3
  255.300 178218.0 3
  263.100 44554.5 1
  265.500 49505.0 1
  273.200 381188.5 7
  279.800 69307.0 1
  281.300 163366.5 3
  291.400 900991.0 17
  299.500 277228.0 5
  309.400 3099013.0 57
  317.800 811882.0 15
  335.500 1217823.0 22
  353.600 54396094.0 999
//

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