Spectrum UT002537 for Phosphatidylcholine alkenyl 16:0-20:4

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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; Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+
WPFUZBNWEKXHJI-TUJGGYRWSA-N
C44H80NO7P
765.56724053
O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCC=CCC=CCC=CCC=CCCCCCC

Mass Spectral Metadata

NameValue
UT002537
2016.01.19 (Created 2010.05.07, modified 2011.08.03)
Taguchi R, Graduate School of Medicine, The University of Tokyo
CC BY-NC-SA
Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
765.56724
Mus musculus
cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
NCBI-TAXONOMY 10090
liver
LC-ESI-ITFT
LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
MS2
30%
3500 V
ESI
Develosil C30, Nomura Chemical
add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
add 100 uL/min
21.13 min (in paper: 21.1 min)
acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
Xcalibur ver-2.0
negative
0.417172549081385
0.16788258388578745
824.58
[M+HAc-H]-