ACCESSION: MSBNK-Chubu_Univ-UT000339
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-000i-0960000000-982ce65a71003d3086b1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  106.880 12500.0 13
  121.093 108333.3 114
  135.040 8333.3 9
  145.040 20833.3 22
  146.160 12500.0 13
  147.080 20833.3 22
  158.080 25000.0 26
  159.200 12500.0 13
  160.000 8333.3 9
  161.108 112500.0 119
  165.040 8333.3 9
  169.120 8333.3 9
  171.120 33333.3 35
  172.960 54166.7 57
  173.120 25000.0 26
  185.120 33333.3 35
  186.000 12500.0 13
  187.137 108333.3 114
  188.720 8333.3 9
  189.100 945833.3 999
  191.040 50000.0 53
  199.360 16666.7 18
  203.127 508333.3 537
  205.200 20833.3 22
  215.130 83333.3 88
  217.040 20833.3 22
  217.200 25000.0 26
  229.120 41666.7 44
  231.120 12500.0 13
  240.960 29166.7 31
  243.160 45833.3 48
  255.200 8333.3 9
  271.151 366666.7 387
//