ACCESSION: MSBNK-Chubu_Univ-UT000348
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-0079-0960000000-c67461d3bd965cbf289c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  107.040 20833.3 26
  109.083 91666.7 113
  113.120 29166.7 36
  121.120 79166.7 97
  123.040 16666.7 20
  131.120 20833.3 26
  133.120 12500.0 15
  134.880 8333.3 10
  135.075 37500.0 46
  135.520 8333.3 10
  137.060 12500.0 15
  147.107 29166.7 36
  157.056 62500.0 77
  159.128 54166.7 67
  161.040 75000.0 92
  163.040 25000.0 31
  163.200 20833.3 26
  168.960 20833.3 26
  171.040 54166.7 67
  173.107 75000.0 92
  173.920 12500.0 15
  175.111 170833.3 210
  175.360 16666.7 20
  177.120 16666.7 20
  185.040 70833.3 87
  187.032 50000.0 61
  187.200 33333.3 41
  188.720 33333.3 41
  189.105 812500.0 999
  191.120 133333.3 164
  199.040 29166.7 36
  203.224 41666.7 51
  204.080 45833.3 56
  204.240 37500.0 46
  206.080 25000.0 31
  213.040 83333.3 102
  213.200 29166.7 36
  214.140 12500.0 15
  217.086 275000.0 338
  227.213 29166.7 36
  229.040 83333.3 102
  231.120 12500.0 15
  235.120 33333.3 41
  235.280 16666.7 20
  241.040 12500.0 15
  243.160 79166.7 97
  253.040 33333.3 41
  253.360 12500.0 15
  269.200 66666.7 82
  271.156 504166.7 620
  289.120 8333.3 10
//