ACCESSION: MSBNK-Chubu_Univ-UT000341
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 V
AC$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$SPLASH: splash10-00di-0920000000-5f7db7776dd0364029d7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  92.960 8333.3 24
  95.040 20833.3 59
  106.907 29166.7 82
  107.120 12500.0 35
  108.960 20833.3 59
  118.960 20833.3 59
  119.120 41666.7 118
  120.880 79166.7 223
  121.065 354166.7 999
  123.040 41666.7 118
  130.000 12500.0 35
  131.040 8333.3 24
  133.040 29166.7 82
  134.960 79166.7 223
  142.960 12500.0 35
  143.200 12500.0 35
  145.063 283333.3 799
  146.160 8333.3 24
  147.120 41666.7 118
  149.200 8333.3 24
  156.960 12500.0 35
  158.000 25000.0 71
  158.960 41666.7 118
  159.280 16666.7 47
  160.080 12500.0 35
  161.110 166666.7 470
  169.040 8333.3 24
  171.088 116666.7 329
  173.091 116666.7 329
  174.960 8333.3 24
  177.120 12500.0 35
  185.080 66666.7 188
  187.006 100000.0 282
  189.094 220833.3 623
  191.120 8333.3 24
  199.120 25000.0 71
  203.120 312500.0 881
  205.040 12500.0 35
  205.200 8333.3 24
  213.040 25000.0 71
  214.880 8333.3 24
  215.120 8333.3 24
  226.960 8333.3 24
  241.153 54166.7 153
  243.040 12500.0 35
  243.280 12500.0 35
  267.120 8333.3 24
  271.120 16666.7 47
//