ACCESSION: MSBNK-Chubu_Univ-UT000335
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-00dr-0592000000-3541be2f7c29b70b97a4
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  95.110 41666.7 1
  106.933 20833.3 1
  107.120 33333.3 1
  121.095 145833.3 4
  135.360 66666.7 2
  147.040 20833.3 1
  147.210 45833.3 1
  149.040 33333.3 1
  158.000 54166.7 2
  158.160 95833.3 3
  158.400 20833.3 1
  159.200 54166.7 2
  159.440 20833.3 1
  160.240 20833.3 1
  160.530 29166.7 1
  161.308 254166.7 7
  162.080 29166.7 1
  165.520 20833.3 1
  171.394 233333.3 7
  173.120 20833.3 1
  173.280 83333.3 2
  175.170 183333.3 5
  176.400 25000.0 1
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  187.240 812500.0 23
  187.810 20833.3 1
  188.160 33333.3 1
  188.437 75000.0 2
  189.276 23716666.7 679
  189.862 804166.7 23
  190.191 2208333.3 63
  190.973 2033333.3 58
  191.733 508333.3 15
  192.005 283333.3 8
  192.333 437500.0 13
  192.571 512500.0 15
  192.975 250000.0 7
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  201.120 87500.0 3
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  231.222 529166.7 15
  233.231 9037500.0 259
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  297.236 975000.0 28
  315.131 14941666.7 428
  316.000 41666.7 1
  333.121 2566666.7 73
  351.153 383333.3 11
//