peptidew:lib:acylcarnitine

Acylcarnitine and Conjugated Acylcarnitine Mass Spectral Library (HCD) of Human Urine

This library was created from the HCD mass spectral data of 108 LC-MS runs of six pooled NIST standard reference materials (SRM). It contains 5,328 consensus mass spectra derived from 586 identified acylcarnitines with 157 different masses as well as 125 newly discovered conjugated acylcarnitines with 85 different masses. All spectra were produced at multiple collisional energy settings (HCD: 10, 15, 20, 25, 30, 40, 50, 60 and 80).

Numbers of different masses, ions, and spectra of acylcarnitines and conjugated acylcarnitines in the library.

Metabolites Masses Ions Spectra
Carnitine 1 1 9
Acylcarnitines 157 586 4,332
Conjugated acylcarnitines 85 125 987
Total 243 712 5,328

Links to download the library and the software (optionally).

File Size Link to download
1 ac_cac_lib2020_nistms.tar.gz - Acylcarnitine and conjugated acylcarnitine mass spectral library in NIST MS Search format. See Notes below for installation instruction . ~5.5MB Download
2 ac_cac_lib2020_msp.tar.gz - Acylcarnitine and conjugated acylcarnitine mass spectra in MSP (text) format. ~1.2MB Download
3 md5_checklist.chk - MD5 hash file. 1KB Download

NOTES

You will need NIST MS Search software v.2.3 to search the Acylcarnitine library. The software can be download from here: Download installation program (32.03 MiB). Download archive and unzip installation file. Run NIST17Demo.exe to install the search program. Copy the unzipped library to the NIST MS Search folder.

Release Date: April 23, 2020


© Copyright information
These mass spectral libraries are protected by copyright law and may not be re-distributed without a valid Distribution Agreement. To receive such an agreement, contact the Standard Reference Data Program at the National Institute of Standards and Technology by emailing data@nist.gov or calling 301-975-2008.


peptidew/lib/acylcarnitine.txt · Last modified: 2020/04/23 11:56 (external edit)

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