chemdata:nist17:carnitine

Preliminary Acyl Carnitine Library

An experimental Carnitine Library, extracted from runs on NIST Urine Standard Reference Materials, is provided – with each of 5 collision energies represented as a single library (NCE=20, 25, 30, 40 and 50). This is based on work presented at the ASMS 2017 Conference by Xinjian Yan “Differentiation of Acylcarnitine Isomers Based on LC-MS/MS Mass Spectra and Development of an Accurate Mass Spectral Library”.

Its use requires a copy of the NIST MS search program (available on the site). Searching the main NIST 17 library with the ‘MS/MS Hybrid Search’ will assist in structure elucidation.

The urine (pooled) reference materials used were:

3667 Normal human urine
3671-1 Normal human urine
3671-2 Nonsmokers, exposure to “secondhand” smoke
3671-3 Smokers at least one pack of cigarettes per day
3672 Similar to 3671-3
3673 Normal human urine
Library Instrument NCE Download Link
Carnitine HCD 20 ac_hcd20.zip (361.46 KiB)
HCD 25 ac_hcd25.zip (590.97 KiB)
HCD 30 ac_hcd30.zip (698.25 KiB)
HCD 40 ac_hcd40.zip (662.24 KiB)
HCD 50 ac_hcd50.zip (611.81 KiB)
chemdata/nist17/carnitine.txt · Last modified: 2017/06/15 12:44 (external edit)

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