ACCESSION: MSBNK-Chubu_Univ-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$NAME: Prostaglandin F2a
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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
//