ACCESSION: MSBNK-Chubu_Univ-UT000350
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 V
AC$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$SPLASH: splash10-07br-0910000000-35e5bd204c947e2c4bcc
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  84.880 8333.3 39
  94.880 20833.3 98
  95.040 37500.0 176
  106.000 37500.0 176
  106.880 37500.0 176
  107.120 79166.7 372
  109.120 125000.0 588
  112.880 16666.7 78
  113.147 58333.3 274
  118.960 100000.0 470
  121.090 166666.7 784
  123.040 8333.3 39
  123.280 8333.3 39
  131.069 58333.3 274
  132.160 12500.0 59
  133.040 29166.7 137
  135.049 95833.3 451
  143.120 20833.3 98
  145.040 100000.0 470
  145.200 41666.7 196
  147.019 95833.3 451
  156.053 29166.7 137
  157.029 137500.0 646
  158.160 16666.7 78
  158.880 12500.0 59
  159.120 104166.7 490
  160.160 8333.3 39
  160.800 8333.3 39
  161.069 191666.7 901
  161.280 37500.0 176
  163.040 20833.3 98
  170.995 83333.3 392
  171.216 33333.3 157
  173.114 83333.3 392
  175.126 54166.7 255
  183.053 25000.0 118
  185.184 75000.0 353
  187.043 183333.3 862
  189.097 212500.0 999
  190.960 29166.7 137
  191.120 29166.7 137
  198.960 20833.3 98
  199.120 37500.0 176
  203.040 29166.7 137
  204.000 20833.3 98
  213.050 137500.0 646
  215.200 37500.0 176
  217.084 104166.7 490
  225.160 8333.3 39
  229.080 16666.7 78
  241.220 25000.0 118
  243.160 33333.3 157
  255.120 16666.7 78
  271.040 12500.0 59
  271.280 20833.3 98
  297.040 20833.3 98
//