ACCESSION: MSBNK-Chubu_Univ-UT000347
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:40 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$NAME: PGE2
CH$NAME: 7-[3R-hydroxy-2R-(3S-hydroxy-1E-octenyl)-5-oxocyclopentan-1R-yl]-5Z-heptenoic acid
CH$NAME: (5Z,13E,15S)-11alpha,15-Dihydroxy-9-oxo-5,13-prostadien-1-oic acid
CH$NAME: (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
CH$NAME: (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate
CH$NAME: Dinoprostone
CH$NAME: Prostaglandin E2
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
CH$IUPAC: InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CAS 363-24-6
CH$LINK: CAYMAN 14010
CH$LINK: CHEBI 15551
CH$LINK: KEGG C00584
CH$LINK: LIPIDBANK XPR1401
CH$LINK: NIKKAJI J9.243F
CH$LINK: PUBCHEM CID:5280360
CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N
CH$LINK: COMPTOX DTXSID4022947

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00dr-0890000000-5757ca5e8720a47086dc
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  95.107 33333.3 15
  107.027 62500.0 29
  109.103 104166.7 48
  113.084 75000.0 34
  121.120 100000.0 46
  123.120 12500.0 6
  133.080 12500.0 6
  135.073 70833.3 32
  145.040 50000.0 23
  147.040 25000.0 11
  149.040 12500.0 6
  154.960 8333.3 4
  157.017 75000.0 34
  159.080 120833.3 55
  161.104 162500.0 74
  163.153 125000.0 57
  171.104 66666.7 31
  173.105 104166.7 48
  175.103 454166.7 208
  177.120 25000.0 11
  179.120 8333.3 4
  184.960 12500.0 6
  185.120 37500.0 17
  186.080 66666.7 31
  187.091 229166.7 105
  187.360 33333.3 15
  188.160 33333.3 15
  189.110 1679166.7 768
  189.680 12500.0 6
  190.080 8333.3 4
  191.146 362500.0 166
  193.200 12500.0 6
  199.040 62500.0 29
  200.080 16666.7 8
  201.160 25000.0 11
  203.120 95833.3 44
  203.360 25000.0 11
  204.075 195833.3 90
  205.120 12500.0 6
  206.080 37500.0 17
  207.040 16666.7 8
  209.040 16666.7 8
  213.070 87500.0 40
  213.440 12500.0 6
  214.103 16666.7 8
  215.040 16666.7 8
  215.223 12500.0 6
  217.111 670833.3 307
  219.280 16666.7 8
  221.093 16666.7 8
  225.040 12500.0 6
  227.120 37500.0 17
  228.240 16666.7 8
  229.140 129166.7 59
  231.140 20833.3 10
  235.124 225000.0 103
  235.360 25000.0 11
  238.240 8333.3 4
  241.040 25000.0 11
  243.093 145833.3 67
  243.360 8333.3 4
  253.200 45833.3 21
  255.120 16666.7 8
  269.200 175000.0 80
  271.158 2183333.3 999
  273.040 33333.3 15
  283.360 12500.0 6
  289.200 12500.0 6
  291.040 20833.3 10
  297.040 33333.3 15
  297.300 16666.7 8
  307.200 8333.3 4
  315.071 162500.0 74
  333.200 29166.7 13
  351.200 8333.3 4
//