ACCESSION: MSBNK-Chubu_Univ-UT000356
RECORD_TITLE: PGF2a; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0006-0981000000-030b6c3687c86e40f7b8
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  81.040 8333.3 3
  82.880 8333.3 3
  83.120 20833.3 8
  96.880 8333.3 3
  97.040 12500.0 5
  111.017 70833.3 27
  113.120 25000.0 9
  137.040 16666.7 6
  137.200 8333.3 3
  139.120 8333.3 3
  139.360 12500.0 5
  147.120 50000.0 19
  149.100 16666.7 6
  151.200 25000.0 9
  163.120 70833.3 27
  165.128 641666.7 242
  167.200 70833.3 27
  171.081 529166.7 199
  173.080 195833.3 74
  175.176 29166.7 11
  179.120 29166.7 11
  180.080 41666.7 16
  180.320 25000.0 9
  181.154 358333.3 135
  183.200 20833.3 8
  189.147 20833.3 8
  191.191 200000.0 75
  193.117 2650000.0 999
  193.440 54166.7 20
  201.150 20833.3 8
  205.040 41666.7 16
  207.200 29166.7 11
  209.092 237500.0 90
  211.120 62500.0 24
  215.040 8333.3 3
  217.112 141666.7 53
  219.149 216666.7 82
  221.040 16666.7 6
  228.880 12500.0 5
  229.160 266666.7 101
  235.040 8333.3 3
  235.280 16666.7 6
  237.280 33333.3 13
  238.080 12500.0 5
  245.120 70833.3 27
  247.147 1337500.0 504
  255.144 262500.0 99
  261.160 41666.7 16
  263.151 375000.0 141
  263.360 58333.3 22
  265.133 29166.7 11
  273.159 362500.0 137
  273.440 12500.0 5
  279.120 16666.7 6
  281.167 229166.7 86
  289.200 8333.3 3
  291.140 745833.3 281
  299.120 100000.0 38
  309.136 545833.3 206
  317.120 25000.0 9
  335.040 12500.0 5
  353.065 62500.0 24
//