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Supelco

Caffeine-13C3 solution

99 atom % 13C, 1 mg/mL in methanol, drug standard

Synonym(s):

Caffeine-trimethyl-13C3 solution

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About This Item

Empirical Formula (Hill Notation):
13C3C5H10N4O2
Molecular Weight:
197.17
EC Number:
200-659-6
MDL number:
MFCD00143899
UNSPSC Code:
41116107
PubChem Substance ID:
329758876
NACRES:
NA.24

grade

drug standard

Quality Level

200

isotopic purity

99 atom % 13C

availability

not available in Japan

concentration

1 mg/mL in methanol

technique(s)

HPLC: suitable
gas chromatography (GC): suitable

application(s)

pharmaceutical (small molecule)

format

single component solution

storage temp.

−20°C

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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Application

Caffeine-13C3 solution can be used as an internal standard for the analysis of contaminants of emerging concern (CECs)in the influent and effluent streams of wastewater treatment plants using liquid chromatographic technique coupled with high resolution mass spectrometry(LC-HRMS) and liquid chromatographic technique coupled with tandem mass spectrometry(LC-MS/MS).
Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Signal Word

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Flam. Liq. 2 - STOT SE 1

Target Organs

Eyes

Storage Class Code

3 - Flammable liquids

WGK

WGK 1

Flash Point(F)

49.5 °F - closed cup

Flash Point(C)

9.7 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number

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Estimating removals of contaminants of emerging concern from wastewater treatment plants: The critical role of wastewater hydrodynamics
Baalbaki Z, et al.
Chemosphere, 178, 439-448 (2017)

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