Spectrum MSJ00043 for Lipoxin A4

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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/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
IXAQOQZEOGMIQS-SSQFXEBMSA-N
C20H32O5
352.22497412399997
O=C(O)CCCC(O)C(O)C=CC=CC=CC=CC(O)CCCCC

Mass Spectral Metadata

NameValue
CC BY
0.2 ml/min.
MSJ00043
2017.07.13 (Created 2016.10.28)
Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
Serhan CN, Hamberg M, Samuelsson B., Proc Natl Acad Sci USA 1984, 81, pp 5335-5359.
352.22498
TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
LC-ESI-QQ
MS2
17 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
4.0 min
Water/Acetic acid (100/0.1, v/v)
Acetonitrile/Acetic acid (100/0.1, v/v)
negative
2.7959087555555273
0.7076022019110764
351.2177
[M-H]-
0.005341416445986447 ppm
1.8759999989015341E-6 Da