Spectrum MSJ00050 for DHA-[21,21,22,22,22-d5]

Rating: (*)★(*)★(*)★(*)★(*)★

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/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/i1D3,2D2
MBMBGCFOFBJSGT-RPBOKJFVSA-N
C22H32O2
333.271613994
[H]C([H])(C=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O)C([H])([H])[H]

Mass Spectral Metadata

NameValue
MSJ00050
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)
[M-H]-
Kasuga K, Yang R, Porter TF, Serhan CN et al., J Immunol 2008, 181, pp 8677-8687. doi:10.4049/jimmunol.181.12.8677 Hong S, Gronert K, Devchand PR, Moussignac RL, Serhan CN, J Biol Chem 2003, 278(17), 14677-14687. doi:10.1074/jbc.M300218200
328.24023
TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
LC-ESI-QQ
MS2
15 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
17.2 min
Water/Acetic acid (100/0.1, v/v)
Acetonitrile/Acetic acid (100/0.1, v/v)
negative
1.167394459224769
0.5069929718457478
332.2643
0.11434872787824345 ppm
-3.7994000024355046E-5 Da