ACCESSION: MSBNK-Chubu_Univ-UT000359
RECORD_TITLE: PGF2a; LC-ESI-QIT; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 V
AC$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$SPLASH: splash10-00kf-1920000000-4545c96ba472f3207fa6
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  70.880 8333.3 17
  80.800 16666.7 33
  81.040 12500.0 25
  83.067 87500.0 175
  93.120 20833.3 42
  97.040 12500.0 25
  97.200 8333.3 17
  109.120 33333.3 67
  111.120 20833.3 42
  112.987 29166.7 58
  113.200 12500.0 25
  119.200 25000.0 50
  123.040 16666.7 33
  125.120 20833.3 42
  135.040 8333.3 17
  135.280 8333.3 17
  147.086 62500.0 125
  149.280 20833.3 42
  159.120 8333.3 17
  161.040 25000.0 50
  162.880 8333.3 17
  163.200 29166.7 58
  165.147 337500.0 674
  170.990 20833.3 42
  171.120 20833.3 42
  173.060 66666.7 133
  175.120 29166.7 58
  177.200 20833.3 42
  180.000 8333.3 17
  181.200 25000.0 50
  187.040 16666.7 33
  189.120 16666.7 33
  191.080 33333.3 67
  193.077 500000.0 999
  201.130 50000.0 100
  211.040 25000.0 50
  219.128 66666.7 133
  227.200 8333.3 17
  229.147 66666.7 133
  229.360 16666.7 33
  243.120 12500.0 25
  245.120 12500.0 25
  247.072 66666.7 133
  247.200 25000.0 50
  263.040 12500.0 25
  263.200 16666.7 33
//