RT Journal Article
SR Electronic
T1 METLIN Neutral Loss Database Enhances Similarity Analysis
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 2021.04.02.438066
DO 10.1101/2021.04.02.438066
A1 Aries Aisporna
A1 H. Paul Benton
A1 Jean Marie Galano
A1 Martin Giera
A1 Gary Siuzdak
YR 2021
UL http://biorxiv.org/content/early/2021/04/05/2021.04.02.438066.abstract
AB Tandem mass spectrometry (MS2) data is an effective resource for the identification of known molecules and the putative identification of novel, previously uncharacterized molecules (unknowns). Yet, MS2 data alone is limited in characterizing structurally closely related molecules with different masses. Neutral loss data is key in retrieving this structural similarity. To facilitate unknown identification and complement METLIN’s MS2 fragment ion data for characterizing structurally related molecules, we have created the METLIN neutral loss database (https://metlin-nl.scripps.edu).Competing Interest StatementThe authors have declared no competing interest.