Spectrum MSJ00048 for Arachidonic acid-[5,6,8,9,11,12,14,15-d8]

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/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i6D,7D,9D,10D,12D,13D,15D,16D
YZXBAPSDXZZRGB-FBFLGLDDSA-N
C20H32O2
312.29044423199997
[H]C(=C([H])CC([H])=C([H])CCCC(=O)O)CC([H])=C([H])CC([H])=C([H])CCCCC

Mass Spectral Metadata

NameValue
MSJ00048
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)
304.24023
TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
LC-ESI-QQ
MS2
16 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
17.4 min
Water/Acetic acid (100/0.1, v/v)
Acetonitrile/Acetic acid (100/0.1, v/v)
negative
0.3837601632972238
0.21418062518322253
311.28207
[M-H]-
3.528092703842268 ppm
-0.001098232000003918 Da