Spectrum MSJ00047 for Arachidonic acid

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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/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-
YZXBAPSDXZZRGB-DOFZRALJSA-N
C20H32O2
304.240230264
O=C(O)CCCC=CCC=CCC=CCC=CCCCCC

Mass Spectral Metadata

NameValue
0.533698475798416
0.3849820721821866
MSJ00047
2017.07.13 (Created 2017.01.05)
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
17.5 min
Water/Acetic acid (100/0.1, v/v)
Acetonitrile/Acetic acid (100/0.1, v/v)
negative
303.133484
[M-H]-
328.140140400953 ppm
-0.09947026399999004 Da