ACCESSION: MSBNK-MSSJ-MSJ00054
RECORD_TITLE: PGE2-[3,3,4,4-d4]; LC-ESI-QQ; MS2
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 CAY314010 (Lot 0437217-27)
COMMENT: Diagnostic ions: 355.0, 337.3, 275.2, 193.0

CH$NAME: PGE2-[3,3,4,4-d4]
CH$NAME: Prostaglandin E2-[3,3,4,4-d4]
CH$NAME: 9-Dehydro-prostaglrandin F2alpha-[3,3,4,4-d4]
CH$NAME: 9-Oxo-11alpha,15S-dihydroxy-5Z,13E-prostadienoic acid-[3,3,4,4-d4]
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: [2H]C([2H])(CC(=O)O)C([2H])([2H])/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](CCCCC)O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2
CH$LINK: INCHIKEY XEYBRNLFEZDVAW-YOLMOHOWSA-N
CH$LINK: PUBCHEM CID:5283031

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 3.44 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$FOCUSED_ION: PRECURSOR_M/Z 355.2428
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00or-0096000000-67e3460a07ad1397b529
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  193.5 41381 97
  195.2 2644 6
  204.2 6852 16
  205.4 3211 8
  206.4 5166 12
  211 11971 28
  213.2 3125 7
  217.8 6380 15
  219 6315 15
  221.1 2500 6
  225.1 3995 9
  230.6 1936 5
  237 23895 56
  237.6 2529 6
  239.2 23806 56
  273.5 3385 8
  274.3 4637 11
  275.2 424982 999
  292.9 5109 12
  301 4721 11
  318.3 3204 8
  319.2 225565 530
  336.8 51036 120
  337.3 122968 289
  355 9005 21
  355.6 2836 7
//