Spectrum UT003099 for Sphingomyelin d18:1-C22:0

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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; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins)
InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1
FJJANLYCZUNFSE-QVMKKYBKSA-N
C45H91N2O6P
786.6614752620001
O=P([O-])(OCC[N+](C)(C)C)OCC(N=C(O)CCCCCCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
UT003099
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
786.66148
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
MS3
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
44.41 min (in paper: 44.4 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
845.32/771.36
[M+CH3COO]-/[M-CH3]-
1.2365487389762069
0.5627775839260467
771.36
[M-CH3]-