ACCESSION: MSBNK-Chubu_Univ-UT000357
RECORD_TITLE: PGF2a; LC-ESI-QIT; MS2; CE:45 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

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: Natural Product; Lipid; Eicosanoid
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$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-0006-0950000000-9bd08f70f65dd9bf6451
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  83.040 29166.7 20
  93.120 25000.0 17
  96.960 12500.0 9
  97.200 8333.3 6
  111.200 16666.7 12
  113.280 8333.3 6
  119.040 16666.7 12
  136.960 12500.0 9
  137.147 16666.7 12
  147.040 41666.7 29
  147.280 20833.3 14
  149.120 20833.3 14
  153.040 25000.0 17
  161.120 8333.3 6
  163.120 87500.0 61
  163.360 20833.3 14
  165.120 483333.3 336
  167.280 16666.7 12
  171.092 225000.0 156
  173.140 62500.0 43
  175.050 66666.7 46
  176.960 16666.7 12
  177.200 8333.3 6
  180.000 33333.3 23
  181.126 75000.0 52
  189.120 20833.3 14
  191.127 104166.7 72
  193.098 1437500.0 999
  194.960 16666.7 12
  201.180 37500.0 26
  209.120 25000.0 17
  211.055 41666.7 29
  216.983 16666.7 12
  217.280 16666.7 12
  219.088 141666.7 98
  227.200 8333.3 6
  229.190 200000.0 139
  238.080 16666.7 12
  245.040 95833.3 67
  247.148 558333.3 388
  248.080 8333.3 6
  255.040 20833.3 14
  255.200 12500.0 9
  263.137 166666.7 116
  265.200 20833.3 14
  273.140 95833.3 67
  281.040 37500.0 26
  281.200 33333.3 23
  291.156 125000.0 87
  299.200 16666.7 12
  309.200 16666.7 12
//