ACCESSION: MSBNK-Chubu_Univ-UT000334
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:20 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$NAME: PGD2
CH$NAME: 7-[5S-hydroxy-2R-(3S-hydroxy-1E-octenyl)-3-oxocyclopentan-1R-yl]-5Z-heptenoic acid
CH$NAME: (5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid
CH$NAME: (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate
CH$NAME: Prostaglandin D2
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O
CH$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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
CH$LINK: CAS 41598-07-6
CH$LINK: CAYMAN 12010
CH$LINK: CHEBI 15555
CH$LINK: KEGG C00696
CH$LINK: LIPIDBANK XPR1301
CH$LINK: NIKKAJI J16.416J
CH$LINK: PUBCHEM CID:448457
CH$LINK: INCHIKEY BHMBVRSPMRCCGG-OUTUXVNYSA-N
CH$LINK: COMPTOX DTXSID30897162

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-00yr-0494000000-65af63dd6c30ad10793d
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  95.040 12500.0 1
  135.120 16666.7 1
  147.383 25000.0 1
  161.120 25000.0 1
  161.360 29166.7 2
  161.600 12500.0 1
  163.100 16666.7 1
  171.352 104166.7 5
  172.780 16666.7 1
  173.120 16666.7 1
  173.600 25000.0 1
  174.080 16666.7 1
  175.347 29166.7 2
  185.200 20833.3 1
  186.480 16666.7 1
  187.260 141666.7 7
  188.240 41666.7 2
  188.537 212500.0 11
  188.785 662500.0 35
  189.301 11400000.0 595
  190.134 2250000.0 117
  190.712 1058333.3 55
  191.213 404166.7 21
  191.587 512500.0 27
  191.920 300000.0 16
  192.395 229166.7 12
  192.560 104166.7 5
  192.800 25000.0 1
  193.212 258333.3 13
  193.600 37500.0 2
  193.860 154166.7 8
  194.320 37500.0 2
  194.578 45833.3 2
  194.808 170833.3 9
  194.960 100000.0 5
  195.200 33333.3 2
  195.634 137500.0 7
  196.057 45833.3 2
  196.320 20833.3 1
  196.823 104166.7 5
  197.360 33333.3 2
  197.712 58333.3 3
  198.246 108333.3 6
  198.713 66666.7 3
  199.113 116666.7 6
  199.360 16666.7 1
  199.680 20833.3 1
  200.000 45833.3 2
  200.320 50000.0 3
  200.480 20833.3 1
  200.829 70833.3 4
  201.200 54166.7 3
  201.440 12500.0 1
  201.680 12500.0 1
  201.920 16666.7 1
  203.299 129166.7 7
  204.480 16666.7 1
  207.210 58333.3 3
  215.140 158333.3 8
  215.520 20833.3 1
  216.480 12500.0 1
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  231.289 166666.7 9
  231.920 25000.0 1
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  232.747 33333.3 2
  233.272 7750000.0 404
  233.881 370833.3 19
  234.224 583333.3 30
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  235.234 183333.3 10
  235.440 50000.0 3
  235.600 16666.7 1
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  236.080 33333.3 2
  236.400 37500.0 2
  236.560 16666.7 1
  236.740 12500.0 1
  238.160 12500.0 1
  238.620 12500.0 1
  240.560 12500.0 1
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  241.520 12500.0 1
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  242.640 12500.0 1
  243.350 50000.0 3
  245.480 16666.7 1
  251.040 25000.0 1
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  269.440 16666.7 1
  271.314 19145833.3 999
  271.929 2679166.7 140
  272.324 1470833.3 77
  272.805 616666.7 32
  273.040 175000.0 9
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  273.360 58333.3 3
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  274.240 33333.3 2
  274.800 20833.3 1
  287.200 16666.7 1
  289.276 345833.3 18
  297.280 75000.0 4
  297.680 12500.0 1
  315.143 14237500.0 743
  315.920 66666.7 3
  316.288 41666.7 2
  333.126 3337500.0 174
  351.135 358333.3 19
//