MassBank Record: UT000353



 PGF2a; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000353
RECORD_TITLE: PGF2a; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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-0139000000-19a9fe891f5a497f12b2 PK$NUM_PEAK: 148 PK$PEAK: m/z int. rel.int. 111.113 145833.3 3 147.120 33333.3 1 163.220 45833.3 1 163.440 75000.0 2 164.720 54166.7 1 165.272 633333.3 13 166.000 29166.7 1 170.674 62500.0 1 170.880 37500.0 1 171.348 1508333.3 32 172.064 33333.3 1 172.331 75000.0 2 172.794 283333.3 6 173.266 995833.3 21 173.840 33333.3 1 174.213 29166.7 1 174.480 37500.0 1 174.640 66666.7 1 175.120 66666.7 1 175.280 62500.0 1 177.216 25000.0 1 179.120 25000.0 1 179.312 37500.0 1 180.720 33333.3 1 181.302 341666.7 7 181.680 25000.0 1 182.000 25000.0 1 182.320 25000.0 1 183.303 33333.3 1 185.263 108333.3 2 191.367 1087500.0 23 192.064 116666.7 2 192.520 87500.0 2 193.351 3520833.3 74 194.337 383333.3 8 194.885 162500.0 3 195.474 87500.0 2 195.840 108333.3 2 196.018 62500.0 1 197.360 66666.7 1 198.320 29166.7 1 198.800 37500.0 1 199.120 66666.7 1 199.360 100000.0 2 199.933 75000.0 2 201.440 216666.7 5 202.080 25000.0 1 204.400 25000.0 1 205.280 25000.0 1 207.280 50000.0 1 207.440 29166.7 1 208.560 29166.7 1 209.351 708333.3 15 210.020 33333.3 1 211.200 125000.0 3 211.360 183333.3 4 211.520 95833.3 2 216.960 183333.3 4 217.336 1408333.3 30 218.064 50000.0 1 218.240 25000.0 1 218.924 62500.0 1 219.405 654166.7 14 220.000 66666.7 1 220.320 37500.0 1 220.740 87500.0 2 221.323 800000.0 17 221.968 33333.3 1 222.480 25000.0 1 222.960 33333.3 1 223.360 54166.7 1 227.520 25000.0 1 228.862 54166.7 1 229.144 29166.7 1 229.330 158333.3 3 229.520 79166.7 2 231.680 25000.0 1 234.720 25000.0 1 235.336 1200000.0 25 235.920 25000.0 1 236.474 116666.7 2 237.040 25000.0 1 237.208 37500.0 1 237.492 150000.0 3 245.382 166666.7 4 247.440 2816666.7 59 248.160 54166.7 1 248.400 125000.0 3 248.720 66666.7 1 248.880 54166.7 1 249.166 33333.3 1 253.333 129166.7 3 253.557 58333.3 1 255.468 1545833.3 33 256.213 100000.0 2 257.360 33333.3 1 263.506 691666.7 15 265.431 312500.0 7 267.120 33333.3 1 271.120 29166.7 1 272.880 29166.7 1 273.040 129166.7 3 273.460 2658333.3 56 274.080 75000.0 2 274.400 258333.3 5 281.280 208333.3 4 281.458 283333.3 6 289.040 25000.0 1 289.538 145833.3 3 290.480 54166.7 1 290.800 33333.3 1 291.468 6191666.7 130 292.024 641666.7 14 292.249 525000.0 11 292.400 408333.3 9 292.704 170833.3 4 292.880 54166.7 1 293.280 100000.0 2 293.488 25000.0 1 295.120 41666.7 1 295.440 29166.7 1 299.456 1579166.7 33 300.160 191666.7 4 300.720 29166.7 1 307.200 45833.3 1 307.440 33333.3 1 309.421 17733333.3 373 310.076 1166666.7 25 310.448 700000.0 15 310.720 550000.0 12 311.040 287500.0 6 311.366 191666.7 4 311.587 25000.0 1 311.820 25000.0 1 315.280 25000.0 1 317.418 3320833.3 70 317.991 58333.3 1 318.631 279166.7 6 329.600 25000.0 1 329.760 25000.0 1 335.380 5066666.7 107 336.480 100000.0 2 336.731 91666.7 2 337.360 25000.0 1 353.163 47479166.7 999 354.052 308333.3 6 354.429 108333.3 2 354.800 33333.3 1 //