ACCESSION: MSBNK-Chubu_Univ-UT000337
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-00dr-0690000000-fef454d771f83be8e0b4
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  83.120 8333.3 1
  94.720 12500.0 1
  96.780 12500.0 1
  106.000 8333.3 1
  107.040 29166.7 3
  109.040 20833.3 2
  119.120 20833.3 2
  121.033 137500.0 15
  121.440 8333.3 1
  123.040 29166.7 3
  131.120 37500.0 4
  135.063 29166.7 3
  143.280 8333.3 1
  145.133 20833.3 2
  145.280 16666.7 2
  147.187 25000.0 3
  149.200 12500.0 1
  153.040 12500.0 1
  158.100 112500.0 12
  159.040 33333.3 4
  159.280 8333.3 1
  160.160 12500.0 1
  160.880 54166.7 6
  161.094 300000.0 33
  161.680 8333.3 1
  163.093 20833.3 2
  165.120 16666.7 2
  171.080 87500.0 9
  171.760 8333.3 1
  173.200 133333.3 14
  174.000 16666.7 2
  174.160 12500.0 1
  175.120 50000.0 5
  175.360 16666.7 2
  177.140 20833.3 2
  181.200 8333.3 1
  185.170 37500.0 4
  186.160 12500.0 1
  187.116 462500.0 50
  188.160 20833.3 2
  189.139 7870833.3 854
  190.048 70833.3 8
  191.137 200000.0 22
  193.253 41666.7 5
  197.120 20833.3 2
  199.200 33333.3 4
  200.160 20833.3 2
  202.880 145833.3 16
  203.147 1400000.0 152
  205.200 25000.0 3
  207.200 25000.0 3
  209.120 25000.0 3
  212.960 16666.7 2
  213.200 20833.3 2
  214.160 8333.3 1
  215.098 262500.0 28
  217.133 483333.3 52
  225.200 16666.7 2
  228.320 20833.3 2
  229.040 50000.0 5
  229.200 62500.0 7
  231.110 162500.0 18
  233.086 366666.7 40
  234.240 8333.3 1
  235.120 58333.3 6
  241.120 66666.7 7
  243.149 462500.0 50
  243.760 25000.0 3
  245.200 8333.3 1
  253.126 75000.0 8
  253.360 12500.0 1
  254.880 8333.3 1
  255.120 108333.3 12
  256.240 8333.3 1
  269.227 125000.0 14
  270.720 25000.0 3
  271.167 9212500.0 999
  272.000 25000.0 3
  273.120 20833.3 2
  283.200 37500.0 4
  289.113 150000.0 16
  296.800 8333.3 1
  297.120 416666.7 45
  315.148 437500.0 47
  333.120 41666.7 5
//