ACCESSION: MSBNK-MSSJ-MSJ00045
RECORD_TITLE: PGD2; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (Created 2016.11.04)
AUTHORS: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
LICENSE: CC BY
COPYRIGHT: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
COMMENT: Chemical was purchased from CAY 12010, (Lot 0436713-1)
COMMENT: Diagnostic ions: 351.1, 333.0, 271.3, 233.1, 189.1

CH$NAME: PGD2
CH$NAME: Prostaglandin D2
CH$NAME: 11-dehydro-prostaglandin F2alpha
CH$NAME: 11-oxo-9alpha,15S-dohydroxy-5Z,13E-prostadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22498
CH$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$INSTRUMENT: TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Inertsil ODS-3, (C18, 2.1mm i.d. x 100mm, 2 microm) with Inertsil ODS-3 (3 mm i.d. x 10 mm, 5 microm)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.99 min
AC$CHROMATOGRAPHY: SOLVENT A Water/Acetic acid (100/0.1, v/v)
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile/Acetic acid (100/0.1, v/v)

MS$FOCUSED_ION: PRECURSOR_M/Z 351.21770
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00y0-0493000000-654476042b0ee0709ced
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  81.4 2254 6
  120.8 1889 5
  135.0 1924 5
  147.0 2188 6
  157.8 2215 6
  158.4 1723 5
  160.0 3792 10
  160.8 3961 11
  175.1 2327 6
  186.5 2913 8
  187.4 3940 11
  188.3 6305 17
  189.1 286430 783
  203.2 13864 38
  207.1 1995 5
  215.0 4657 13
  217.1 9117 25
  231.1 5976 16
  232.3 1944 5
  233.1 153008 418
  235.1 4264 12
  243.5 1842 5
  251.1 6502 18
  270.1 4838 13
  271.3 365464 999
  289.1 6514 18
  296.8 6210 17
  315.0 202685 554
  333.0 32073 88
  351.1 6093 17
//