ACCESSION: MSBNK-Chubu_Univ-UT000351
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-05fs-0900000000-573b0c5a4593210b387a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  56.560 16666.7 58
  91.120 8333.3 29
  92.840 16666.7 58
  93.070 20833.3 72
  95.040 41666.7 145
  96.960 12500.0 43
  97.120 16666.7 58
  106.400 8333.3 29
  106.880 58333.3 203
  107.124 120833.3 420
  108.320 8333.3 29
  109.040 112500.0 391
  113.120 62500.0 217
  119.040 91666.7 319
  121.019 212500.0 738
  123.280 12500.0 43
  131.040 50000.0 174
  133.040 50000.0 174
  135.080 75000.0 261
  140.960 25000.0 87
  143.060 62500.0 217
  145.078 287500.0 999
  147.040 45833.3 159
  149.040 8333.3 29
  156.000 12500.0 43
  157.067 166666.7 579
  159.040 95833.3 333
  161.067 225000.0 782
  161.360 8333.3 29
  163.120 16666.7 58
  169.150 20833.3 72
  171.102 175000.0 608
  173.045 112500.0 391
  175.136 54166.7 188
  183.040 25000.0 87
  184.160 12500.0 43
  185.029 70833.3 246
  187.040 58333.3 203
  187.200 104166.7 362
  189.068 116666.7 405
  199.093 54166.7 188
  203.120 12500.0 43
  204.000 16666.7 58
  204.400 16666.7 58
  205.200 8333.3 29
  213.069 66666.7 232
  217.040 41666.7 145
  229.120 8333.3 29
  239.200 8333.3 29
  241.040 12500.0 43
  241.200 20833.3 72
  243.200 8333.3 29
  252.960 16666.7 58
//