ACCESSION: MSBNK-Chubu_Univ-UT000342
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00dj-0900000000-88efef42e905aa15039f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  81.040 8333.3 20
  91.200 12500.0 29
  93.040 12500.0 29
  94.987 20833.3 49
  95.200 29166.7 69
  104.720 20833.3 49
  106.160 8333.3 20
  107.100 83333.3 196
  109.093 29166.7 69
  117.120 20833.3 49
  119.040 62500.0 147
  119.280 16666.7 39
  121.017 425000.0 999
  123.120 12500.0 29
  131.040 8333.3 20
  132.960 25000.0 59
  143.050 29166.7 69
  145.045 320833.3 754
  145.360 8333.3 20
  146.080 16666.7 39
  146.900 12500.0 29
  147.175 112500.0 264
  149.040 25000.0 59
  157.200 33333.3 78
  158.080 16666.7 39
  159.032 191666.7 451
  161.141 208333.3 490
  168.080 8333.3 20
  169.060 41666.7 98
  171.120 183333.3 431
  173.064 108333.3 255
  181.120 12500.0 29
  184.933 54166.7 127
  185.160 16666.7 39
  187.098 141666.7 333
  189.144 133333.3 313
  199.070 45833.3 108
  202.960 25000.0 59
  203.120 50000.0 118
  211.040 20833.3 49
  213.067 25000.0 59
  215.040 25000.0 59
  217.120 20833.3 49
  224.960 8333.3 20
  227.120 16666.7 39
  241.200 8333.3 20
  243.200 20833.3 49
  269.280 8333.3 20
//