ACCESSION: MSBNK-Chubu_Univ-UT000349
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-000i-0920000000-830ad149a4fe8f36e211
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  80.880 8333.3 19
  92.960 29166.7 67
  95.040 16666.7 38
  106.000 8333.3 19
  106.720 20833.3 48
  107.067 66666.7 152
  109.077 95833.3 219
  113.120 29166.7 67
  118.933 25000.0 57
  119.200 8333.3 19
  121.040 70833.3 162
  130.880 16666.7 38
  131.160 8333.3 19
  132.880 29166.7 67
  133.120 8333.3 19
  135.040 16666.7 38
  135.280 8333.3 19
  141.120 50000.0 114
  145.063 79166.7 181
  145.920 8333.3 19
  147.072 37500.0 86
  151.040 16666.7 38
  156.880 12500.0 29
  157.074 58333.3 133
  159.104 141666.7 323
  161.104 225000.0 514
  162.160 8333.3 19
  163.086 62500.0 143
  171.040 50000.0 114
  172.000 12500.0 29
  173.028 104166.7 238
  175.120 179166.7 409
  183.040 16666.7 38
  185.040 120833.3 276
  187.091 187500.0 428
  188.060 16666.7 38
  189.099 437500.0 999
  189.420 12500.0 29
  191.120 37500.0 86
  198.000 12500.0 29
  199.200 20833.3 48
  199.920 16666.7 38
  202.320 12500.0 29
  203.040 25000.0 57
  204.160 12500.0 29
  213.080 37500.0 86
  215.120 37500.0 86
  215.260 12500.0 29
  217.129 154166.7 352
  229.040 25000.0 57
  240.960 16666.7 38
  241.152 25000.0 57
  243.120 66666.7 152
  253.040 25000.0 57
  253.360 37500.0 86
  269.120 75000.0 171
  271.168 154166.7 352
  271.520 25000.0 57
//