MassBank Record: UT000354



 PGF2a; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000354
RECORD_TITLE: PGF2a; LC-ESI-QIT; MS2; CE:30 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$NAME: PGF2a CH$NAME: 7-[3R,5S-dihydroxy-2R-(3S-hydroxy-1E-octenyl)cyclopentan-1R-yl]-5Z-heptenoic acid CH$NAME: (5Z,13E,15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-diene-1-oic acid CH$NAME: PGF2alpha CH$NAME: (+)-Prostaglandin F2a CH$NAME: (5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate CH$NAME: 7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic CH$NAME: 9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid CH$NAME: 9a,11a-PGF2 CH$NAME: Amoglandin CH$NAME: Cyclosin CH$NAME: Dinoprost CH$NAME: Enzaprost CH$NAME: Enzaprost F CH$NAME: Panacelan CH$NAME: Prostaglandin F2a CH$NAME: Prostaglandin F2alpha CH$NAME: Prostin F 2 alpha CH$NAME: Protamodin CH$NAME: U 14583 CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C20H34O5 CH$EXACT_MASS: 354.24062 CH$SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(O)C1 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$LINK: KEGG C00639 CH$LINK: LIPIDBANK XPR1501 CH$LINK: NIKKAJI J9.246K CH$LINK: PUBCHEM 3912
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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: splash10-0pbc-0379000000-f50d74da10396dc43f72 PK$NUM_PEAK: 194 PK$PEAK: m/z int. rel.int. 83.040 16666.7 1 99.040 20833.3 1 111.067 445833.3 21 112.930 45833.3 2 113.120 12500.0 1 115.120 12500.0 1 119.080 66666.7 3 123.120 58333.3 3 127.120 20833.3 1 137.248 29166.7 1 147.040 29166.7 1 147.440 29166.7 1 148.240 16666.7 1 149.920 33333.3 2 153.200 33333.3 2 158.080 20833.3 1 159.440 20833.3 1 161.120 33333.3 2 161.253 16666.7 1 162.160 16666.7 1 163.249 95833.3 4 163.520 25000.0 1 165.242 1962500.0 92 166.080 37500.0 2 166.400 66666.7 3 167.143 100000.0 5 167.520 20833.3 1 169.040 16666.7 1 169.200 16666.7 1 170.640 37500.0 2 171.221 2608333.3 122 171.840 83333.3 4 172.588 279166.7 13 173.272 1070833.3 50 174.160 33333.3 2 174.320 29166.7 1 174.560 16666.7 1 174.960 16666.7 1 175.240 233333.3 11 175.935 41666.7 2 176.160 16666.7 1 176.380 12500.0 1 177.040 50000.0 2 177.600 12500.0 1 179.120 37500.0 2 179.293 20833.3 1 180.240 20833.3 1 180.440 16666.7 1 180.667 33333.3 2 180.800 16666.7 1 181.242 650000.0 30 182.000 25000.0 1 183.230 145833.3 7 185.256 179166.7 8 185.600 16666.7 1 186.960 45833.3 2 188.240 12500.0 1 188.960 29166.7 1 189.100 29166.7 1 190.400 12500.0 1 191.280 1766666.7 83 191.910 45833.3 2 192.080 12500.0 1 192.480 70833.3 3 192.648 37500.0 2 193.241 7058333.3 330 193.837 237500.0 11 194.171 458333.3 21 194.640 50000.0 2 194.904 116666.7 5 195.157 141666.7 7 195.360 29166.7 1 195.520 45833.3 2 195.840 66666.7 3 196.080 16666.7 1 196.720 45833.3 2 196.880 16666.7 1 197.040 16666.7 1 197.320 54166.7 3 199.000 50000.0 2 199.407 75000.0 4 199.840 12500.0 1 201.040 70833.3 3 201.326 112500.0 5 201.600 25000.0 1 202.400 12500.0 1 202.580 12500.0 1 202.800 12500.0 1 203.187 25000.0 1 203.360 29166.7 1 205.285 141666.7 7 205.920 12500.0 1 207.152 29166.7 1 207.324 129166.7 6 208.240 12500.0 1 209.253 1425000.0 67 210.040 20833.3 1 210.480 25000.0 1 210.720 41666.7 2 211.293 550000.0 26 217.260 1558333.3 73 217.920 16666.7 1 218.160 12500.0 1 218.480 25000.0 1 218.853 20833.3 1 219.270 1020833.3 48 219.905 41666.7 2 220.213 16666.7 1 221.220 708333.3 33 221.760 29166.7 1 222.060 12500.0 1 227.040 12500.0 1 227.253 20833.3 1 229.316 687500.0 32 229.680 50000.0 2 229.840 25000.0 1 230.010 29166.7 1 230.740 16666.7 1 231.440 29166.7 1 235.256 1116666.7 52 236.160 25000.0 1 237.269 329166.7 15 238.000 12500.0 1 238.340 20833.3 1 245.331 195833.3 9 246.000 12500.0 1 247.300 5391666.7 252 247.968 237500.0 11 248.240 133333.3 6 248.536 91666.7 4 248.989 37500.0 2 249.262 29166.7 1 249.440 29166.7 1 250.240 25000.0 1 253.236 191666.7 9 255.279 1741666.7 81 255.984 41666.7 2 256.560 45833.3 2 256.944 45833.3 2 257.394 62500.0 3 257.680 16666.7 1 261.360 116666.7 5 263.281 1341666.7 63 263.935 58333.3 3 264.338 29166.7 1 264.800 25000.0 1 265.262 458333.3 21 265.760 12500.0 1 266.400 20833.3 1 267.680 16666.7 1 271.200 16666.7 1 271.360 16666.7 1 273.287 3587500.0 168 274.000 41666.7 2 274.240 75000.0 4 274.480 87500.0 4 275.120 20833.3 1 275.280 20833.3 1 275.500 12500.0 1 275.860 12500.0 1 279.120 20833.3 1 279.328 62500.0 3 281.286 1170833.3 55 282.080 16666.7 1 289.276 370833.3 17 291.293 9750000.0 456 291.993 533333.3 25 292.320 329166.7 15 292.513 141666.7 7 292.714 75000.0 4 292.960 70833.3 3 293.220 45833.3 2 294.160 16666.7 1 299.256 1866666.7 87 299.920 33333.3 2 300.400 12500.0 1 300.640 16666.7 1 301.200 25000.0 1 307.152 45833.3 2 307.360 16666.7 1 309.232 21375000.0 999 309.957 454166.7 21 310.240 125000.0 6 310.808 62500.0 3 311.120 50000.0 2 317.228 2700000.0 126 318.000 75000.0 4 318.640 16666.7 1 333.520 16666.7 1 335.259 2720833.3 127 336.000 20833.3 1 336.480 25000.0 1 353.148 18495833.3 864 353.920 45833.3 2 //