ACCESSION: MSBNK-Chubu_Univ-UT000338
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0079-0980000000-a0d1eacded9a909d2d07
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  95.040 25000.0 10
  106.960 12500.0 5
  109.200 25000.0 10
  118.960 8333.3 3
  121.065 116666.7 47
  123.060 12500.0 5
  133.040 16666.7 7
  134.800 8333.3 3
  142.880 8333.3 3
  144.960 37500.0 15
  145.100 62500.0 25
  147.040 20833.3 8
  147.360 8333.3 3
  151.040 16666.7 7
  158.000 37500.0 15
  159.040 45833.3 18
  159.180 12500.0 5
  160.800 12500.0 5
  161.130 125000.0 50
  161.520 16666.7 7
  171.080 87500.0 35
  171.280 12500.0 5
  173.030 120833.3 48
  175.120 16666.7 7
  185.040 25000.0 10
  187.088 333333.3 134
  189.097 2491666.7 999
  189.760 25000.0 10
  191.200 20833.3 8
  200.080 12500.0 5
  201.120 20833.3 8
  202.800 12500.0 5
  203.089 850000.0 341
  205.040 16666.7 7
  205.200 20833.3 8
  213.120 45833.3 18
  215.071 83333.3 33
  217.046 108333.3 43
  228.080 16666.7 7
  229.125 116666.7 47
  231.022 25000.0 10
  233.040 20833.3 8
  235.200 8333.3 3
  241.040 37500.0 15
  241.280 16666.7 7
  243.156 120833.3 48
  253.200 8333.3 3
  269.128 50000.0 20
  271.145 2012500.0 807
  289.053 20833.3 8
  297.068 95833.3 38
  315.120 8333.3 3
//