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Chemotion - Repository

The Chemotion Repository contains various analytical data of molecules like NMR, MS, IR or UV Spectra. Chemotion (as of May 2022) contains 9719 analytical datasets (3930 NMR, 2369 IR and...

Short-RInChIKey=SA-FUHFF-UHFFFADPSC-IGEMWXAPJB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

Sodium bicyclo[1.1.1]pentylsulfinate (154 mg, 1.00 mmol, 1.00 equiv) was dissolved in 2-methyltetrahydrofuran (2.00...
1H nuclear magnetic resonance spectroscopy (1H NMR) (1-(benzenesulfinyl)bicyc...

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-VIRDEPYHHG-UHFFFADPSC-NUHFF-MUHFF-NUHFF-ZZZ

Methyl 3-(1-bicyclo[1.1.1]pentanylsulfonyl)propanoate (1.36 g, 6.22 mmol, 1.00 equiv) was dissolved in...
1H nuclear magnetic resonance spectroscopy (1H NMR) ()

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

MassBank

MassBank is an open source mass spectral library for the identification of small chemical molecules of metabolomics, exposomics and environmental relevance.

3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]-

This MassBank record with Accession CE000516 contains the MS2 mass spectrum of 3-Hydroxypropyl-Glucosinolate.
Proline; LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+

This MassBank record with Accession CE000639 contains the MS2 mass spectrum of Proline.
Valine; LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+

This MassBank record with Accession CE000568 contains the MS2 mass spectrum of Valine.
Cinchonine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+

This MassBank record with Accession CE000025 contains the MS2 mass spectrum of Cinchonine.

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