ACCESSION: MSBNK-Chubu_Univ-UT000352
RECORD_TITLE: PGF2a; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0udi-0009000000-22735dc8a840e539af0b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  153.200 20833.3 1
  165.280 37500.0 1
  165.440 29166.7 1
  170.960 45833.3 1
  171.200 66666.7 2
  171.520 58333.3 2
  172.400 25000.0 1
  172.640 33333.3 1
  173.233 208333.3 6
  191.040 45833.3 1
  191.440 54166.7 2
  192.740 58333.3 2
  193.286 325000.0 9
  194.560 50000.0 1
  195.280 20833.3 1
  209.583 104166.7 3
  210.880 20833.3 1
  217.365 141666.7 4
  217.667 20833.3 1
  219.416 75000.0 2
  221.120 141666.7 4
  221.280 141666.7 4
  221.520 25000.0 1
  222.000 20833.3 1
  235.442 237500.0 7
  247.593 345833.3 10
  254.400 25000.0 1
  255.550 316666.7 9
  256.160 20833.3 1
  256.560 33333.3 1
  263.560 41666.7 1
  273.600 583333.3 16
  273.840 37500.0 1
  274.480 29166.7 1
  274.720 25000.0 1
  281.653 25000.0 1
  290.960 91666.7 3
  291.523 829166.7 23
  292.080 20833.3 1
  292.560 104166.7 3
  292.880 25000.0 1
  299.467 220833.3 6
  299.920 29166.7 1
  308.880 75000.0 2
  309.554 2825000.0 80
  310.218 125000.0 4
  310.560 91666.7 3
  310.856 70833.3 2
  317.200 79166.7 2
  317.568 516666.7 15
  317.920 54166.7 2
  318.240 20833.3 1
  318.947 25000.0 1
  328.853 29166.7 1
  335.501 1066666.7 30
  336.429 187500.0 5
  353.142 35408333.3 999
  354.006 891666.7 25
  354.811 229166.7 6
  355.065 75000.0 2
  355.920 25000.0 1
//