ACCESSION: MSBNK-Chubu_Univ-UT000340
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0079-0930000000-15446e0930a7e4e23eff
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  93.200 8333.3 16
  106.000 12500.0 25
  106.240 8333.3 16
  107.040 16666.7 33
  119.120 8333.3 16
  119.520 12500.0 25
  121.120 233333.3 459
  130.960 16666.7 33
  133.040 12500.0 25
  135.160 12500.0 25
  145.055 116666.7 229
  147.020 70833.3 139
  147.200 29166.7 57
  156.960 12500.0 25
  157.920 20833.3 41
  158.160 8333.3 16
  159.040 141666.7 278
  161.075 320833.3 631
  163.200 16666.7 33
  171.040 66666.7 131
  171.280 29166.7 57
  172.900 12500.0 25
  173.120 50000.0 98
  175.040 20833.3 41
  185.120 37500.0 74
  187.059 233333.3 459
  189.120 508333.3 999
  189.600 12500.0 25
  191.040 33333.3 66
  201.280 12500.0 25
  203.131 333333.3 655
  205.040 16666.7 33
  212.960 16666.7 33
  213.200 12500.0 25
  215.070 41666.7 82
  217.200 25000.0 49
  229.136 41666.7 82
  241.120 16666.7 33
  243.040 37500.0 74
  243.260 37500.0 74
  269.200 8333.3 16
  271.124 170833.3 336
  297.013 25000.0 49
//