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485365

Sigma-Aldrich

Caffeine-(trimethyl-13C3)

99 atom % 13C, 99% (CP)

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Synonym(s):
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-13C)
Empirical Formula (Hill Notation):
13C3C5H10N4O2
CAS Number:
Molecular Weight:
197.17
MDL number:
PubChem Substance ID:
NACRES:
NA.12

isotopic purity

99 atom % 13C

assay

99% (CP)

form

solid

technique(s)

mass spectrometry (MS): suitable

mp

234-236.5 °C (lit.)

mass shift

M+3

SMILES string

[13CH3]N1C(=O)N([13CH3])c2ncn([13CH3])c2C1=O

InChI

1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1

InChI key

RYYVLZVUVIJVGH-VMIGTVKRSA-N

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1 of 4

This Item
588598725625705381
vibrant-m

485365

Caffeine-(trimethyl-13C3)

vibrant-m

588598

Caffeine-(3-methyl-13C)

vibrant-m

725625

Caffeine-(trimethyl-d9)

assay

99% (CP)

assay

99% (CP)

assay

98% (CP)

assay

≥98% (CP)

technique(s)

mass spectrometry (MS): suitable

technique(s)

mass spectrometry (MS): suitable

technique(s)

mass spectrometry (MS): suitable

technique(s)

mass spectrometry (MS): suitable

mass shift

M+3

mass shift

M+1

mass shift

M+9

mass shift

M+7

isotopic purity

99 atom % 13C

isotopic purity

99 atom % 13C

isotopic purity

99 atom % D

isotopic purity

≥98 atom %

mp

234-236.5 °C (lit.)

mp

234-236.5 °C (lit.)

mp

234-236.5 °C (lit.)

mp

294-296 °C

General description

L-Caffeine-(trimethyl-13C3) is an isotopic analogue of L-caffeine.

Application

L-Caffeine-(trimethyl-13C3) can be used
in the determination of L-Ephedrine, pseudooephedrine and caffeine in rat plasma using LC-TMS and study its toxicokinetic value.
as an internal standard for the investigation of caffeine concentration in drinking foods.

Packaging

This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

pictograms

Exclamation mark

signalword

Warning

hcodes

Hazard Classifications

Acute Tox. 4 Oral

Storage Class

11 - Combustible Solids

wgk_germany

WGK 1

flash_point_f

Not applicable

flash_point_c

Not applicable


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Stephen D Cooper et al.
Journal of analytical toxicology, 35(6), 341-348 (2011-07-12)
A rapid and simple liquid chromatography tandem mass spectrometry method was developed and validated for the simultaneous determination of L-ephedrine, pseudoephedrine, and caffeine in male Fisher-344 rat plasma at nanogram-per-milliliter concentrations for use in support of toxicology studies. Only 25
Jeroen Peters et al.
Analytical and bioanalytical chemistry, 405(24), 7783-7794 (2013-06-14)
A combined (triplex) immunoassay for the simultaneous detection of three mycotoxins in grains was developed with superparamagnetic colour-encoded microbeads, in combination with two bead-dedicated flow cytometers. Monoclonal antibodies were coupled to the beads, and the amounts of bound mycotoxins were
Noelia López-Gutiérrez et al.
Food chemistry, 173, 607-618 (2014-12-04)
A method has been developed and validated for the simultaneous detection and quantification of phytochemicals in nutraceutical products obtained from green tea. For that purpose, ultra-high performance liquid chromatography coupled to single-stage Orbitrap high resolution mass spectrometry (UHPLC-Orbitrap-MS) has been

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