ACCESSION: MSBNK-MSSJ-MSJ00053
RECORD_TITLE: PGE2; LC-ESI-QQ; MS2; Negative; [M-H]-
DATE: 2017.07.13 (Created 2016.11.23)
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 CAY14010, (Lot 0410966-34)
COMMENT: Diagnostic ions: 351.8, 333.1, 271.1, 188.9

CH$NAME: PGE2
CH$NAME: Prostaglandin E2
CH$NAME: 9-Dehydro-prostaglrandin F2alpha
CH$NAME: 9-Oxo-11alpha,15S-dihydroxy-5Z,13E-prostadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CAS 363-24-6
CH$LINK: CAYMAN 14010
CH$LINK: CHEBI 15551
CH$LINK: KEGG C00584
CH$LINK: LIPIDBANK XPR1401
CH$LINK: NIKKAJI J9.243F
CH$LINK: PUBCHEM CID:5280360
CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N
CH$LINK: COMPTOX DTXSID4022947

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 3.4 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$FOCUSED_ION: PRECURSOR_M/Z 351.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0294000000-9d89acbe9e631d718a4b
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  67.6 2965 7
  109.1 4723 11
  113.1 5169 13
  135.2 2678 7
  163.3 5645 14
  171.1 3461 8
  172.7 3150 8
  174.7 20759 50
  175.4 4540 11
  185.3 3531 9
  186.8 1918 5
  188.9 84716 206
  189.5 26001 63
  190.9 2728 7
  203.1 3577 9
  204.2 3122 8
  206.3 5940 14
  207.1 5525 13
  209 2332 6
  217 13267 32
  220.9 2207 5
  229.1 2983 7
  231 3128 8
  233 15699 38
  233.5 2839 7
  235.1 21731 53
  242.7 2092 5
  270.5 10942 27
  271.1 411266 999
  297.2 4180 10
  314.3 3843 9
  315.2 112618 274
  333.1 140875 342
  351.2 5472 13
//