Spectrum UT001242 for Phosphatidylinositol 20:0-20:4

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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; Glycerophosphoinositols; Diacylglycerophosphoinositols
InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
NBBYCIYUCRZFFV-LLKVLBNOSA-N
C49H87O13P
914.588429474
O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
[M-H]-
UT001242
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
914.58843
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-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
LC-ESI-ITFT
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
28.30 min (in paper: 28.5 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
2.421994266384062
0.7620998245076588
913.58
1.262586746558163 ppm
-0.0011534739999206067 Da