Spectrum MSJ00054 for PGE2-[3,3,4,4-d4]

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product; Lipid
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
XEYBRNLFEZDVAW-YOLMOHOWSA-N
C20H32O5
356.25008110799996
[H]C([H])(C=CCC1C(=O)CC(O)C1C=CC(O)CCCCC)C([H])([H])CC(=O)O

Mass Spectral Metadata

NameValue
MSJ00054
2017.07.13 (Created 2016.11.23)
Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
CC BY
Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
352.22497
TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
LC-ESI-QQ
MS2
20 eV
ESI
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)
0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B
0.2 ml/min
3.44 min
Water/Acetic acid (100/0.1, v/v)
Acetonitrile/Acetic acid (100/0.1, v/v)
negative
1.8851754647884982
0.5786125250706332
355.2428
[M-H]-
0.01437889798780248 ppm
-5.107999982101319E-6 Da