Dataset

Sitagliptin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UA008401 contains the MS2 mass spectrum of Sitagliptin with the InChIkey MFFMDFFZMYYVKS-SECBINFHSA-N.

Chemical Information

InChI	InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
SMILES	c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N
InChI Key	MFFMDFFZMYYVKS-SECBINFHSA-N
Molecular Formula	C16H15F6N5O
Exact Mass	407.118 g/mol

Data and Resources

SitagliptinHTML

Go to source

Related Molecule ⌄

(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UA008401
Version
Author
Maintainer
Language
MetadataPublished	2017-08-17
Related Molecule	(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB01261	drugbank
CHEBI:40237	chebi
715	rcsb_pdb
CHEMBL1422	chembl
17783	surechembl
29365085	surechembl
4369359	pubchem
QFP0P1DV7Z	fdasrs
715	pdbe
PD003506	probes_and_drugs
ILUSIT	CCDC
14136	brenda
151478	brenda
27125	brenda
39010	brenda
HMDB0015390	hmdb
DTXSID70197572	comptox
NCT00086502	clinicaltrials
NCT00087516	clinicaltrials
NCT00094757	clinicaltrials
NCT00095056	clinicaltrials
NCT00106704	clinicaltrials
NCT00337610	clinicaltrials
NCT00350779	clinicaltrials
NCT00364377	clinicaltrials
NCT00397631	clinicaltrials
NCT00411411	clinicaltrials
NCT00420511	clinicaltrials
NCT00425490	clinicaltrials
NCT00451113	clinicaltrials
NCT00477581	clinicaltrials
NCT00481663	clinicaltrials
NCT00501657	clinicaltrials
NCT00509236	clinicaltrials
NCT00509262	clinicaltrials
NCT00541775	clinicaltrials
NCT00551590	clinicaltrials
NCT00616811	clinicaltrials
NCT00627744	clinicaltrials
NCT00631488	clinicaltrials
NCT00637273	clinicaltrials
NCT00642278	clinicaltrials
NCT00650143	clinicaltrials
NCT00657280	clinicaltrials
NCT00660075	clinicaltrials
NCT00666458	clinicaltrials
NCT00666848	clinicaltrials
NCT00673894	clinicaltrials
NCT00676338	clinicaltrials
NCT00683735	clinicaltrials
NCT00686634	clinicaltrials
NCT00699322	clinicaltrials
NCT00700817	clinicaltrials
NCT00701090	clinicaltrials
NCT00716092	clinicaltrials
NCT00729326	clinicaltrials
NCT00732121	clinicaltrials
NCT00734474	clinicaltrials
NCT00740363	clinicaltrials
NCT00749190	clinicaltrials
NCT00751114	clinicaltrials
NCT00754988	clinicaltrials
NCT00758069	clinicaltrials
NCT00760344	clinicaltrials
NCT00766441	clinicaltrials
NCT00768651	clinicaltrials
NCT00770081	clinicaltrials
NCT00780715	clinicaltrials
NCT00789191	clinicaltrials
NCT00790205	clinicaltrials
NCT00813228	clinicaltrials
NCT00820573	clinicaltrials
NCT00820573	clinicaltrials
NCT00830076	clinicaltrials
NCT00832624	clinicaltrials
NCT00837577	clinicaltrials
NCT00837759	clinicaltrials
NCT00838903	clinicaltrials
NCT00842556	clinicaltrials
NCT00851903	clinicaltrials
NCT00853944	clinicaltrials
NCT00854035	clinicaltrials
NCT00855166	clinicaltrials
NCT00860288	clinicaltrials
NCT00862719	clinicaltrials
NCT00870194	clinicaltrials
NCT00871507	clinicaltrials
NCT00881530	clinicaltrials
NCT00885352	clinicaltrials
NCT00885638	clinicaltrials
NCT00888238	clinicaltrials
NCT00901979	clinicaltrials
NCT00936663	clinicaltrials
NCT00939939	clinicaltrials
NCT00947011	clinicaltrials
NCT00957060	clinicaltrials
NCT00958269	clinicaltrials
NCT00960453	clinicaltrials
NCT00961363	clinicaltrials
NCT00961480	clinicaltrials
NCT00961480	clinicaltrials
NCT00961480	clinicaltrials
NCT00961857	clinicaltrials
NCT00967798	clinicaltrials
NCT00968006	clinicaltrials
NCT00969566	clinicaltrials
NCT00971659	clinicaltrials
NCT00975052	clinicaltrials
NCT00976261	clinicaltrials
NCT00976937	clinicaltrials
NCT00978796	clinicaltrials
NCT00993187	clinicaltrials
NCT00998686	clinicaltrials
NCT01028391	clinicaltrials
NCT01035879	clinicaltrials
NCT01038648	clinicaltrials
NCT01046110	clinicaltrials
NCT01054118	clinicaltrials
NCT01059825	clinicaltrials
NCT01076088	clinicaltrials
NCT01076088	clinicaltrials
NCT01081834	clinicaltrials
NCT01089790	clinicaltrials
NCT01093651	clinicaltrials
NCT01093794	clinicaltrials
NCT01093794	clinicaltrials
NCT01095991	clinicaltrials
NCT01096277	clinicaltrials
NCT01098539	clinicaltrials
NCT01099618	clinicaltrials
NCT01100125	clinicaltrials
NCT01104532	clinicaltrials
NCT01106677	clinicaltrials
NCT01106690	clinicaltrials
NCT01112670	clinicaltrials
NCT01119846	clinicaltrials
NCT01128621	clinicaltrials
NCT01137812	clinicaltrials
NCT01155284	clinicaltrials
NCT01159847	clinicaltrials
NCT01169090	clinicaltrials
NCT01177813	clinicaltrials
NCT01186562	clinicaltrials
NCT01193296	clinicaltrials
NCT01195090	clinicaltrials
NCT01235819	clinicaltrials
NCT01257464	clinicaltrials
NCT01289990	clinicaltrials
NCT01296412	clinicaltrials
NCT01334229	clinicaltrials
NCT01336322	clinicaltrials
NCT01336322	clinicaltrials
NCT01336738	clinicaltrials
NCT01337440	clinicaltrials
NCT01338870	clinicaltrials
NCT01340768	clinicaltrials
NCT01341717	clinicaltrials
NCT01374568	clinicaltrials
NCT01376323	clinicaltrials
NCT01378117	clinicaltrials
NCT01398592	clinicaltrials
NCT01405911	clinicaltrials
NCT01408888	clinicaltrials
NCT01414920	clinicaltrials
NCT01422590	clinicaltrials
NCT01422590	clinicaltrials
NCT01441232	clinicaltrials
NCT01449747	clinicaltrials
NCT01455870	clinicaltrials
NCT01455909	clinicaltrials
NCT01462266	clinicaltrials
NCT01471808	clinicaltrials
NCT01472367	clinicaltrials
NCT01475461	clinicaltrials
NCT01477853	clinicaltrials
NCT01485614	clinicaltrials
NCT01517321	clinicaltrials
NCT01519674	clinicaltrials
NCT01529541	clinicaltrials
NCT01530178	clinicaltrials
NCT01545388	clinicaltrials
NCT01549964	clinicaltrials
NCT01552694	clinicaltrials
NCT01557504	clinicaltrials
NCT01567540	clinicaltrials
NCT01582308	clinicaltrials
NCT01590771	clinicaltrials
NCT01590797	clinicaltrials
NCT01600703	clinicaltrials
NCT01602003	clinicaltrials
NCT01610154	clinicaltrials
NCT01619332	clinicaltrials
NCT01652729	clinicaltrials
NCT01660386	clinicaltrials
NCT01678820	clinicaltrials
NCT01678820	clinicaltrials
NCT01686932	clinicaltrials
NCT01701973	clinicaltrials
NCT01702298	clinicaltrials
NCT01703221	clinicaltrials
NCT01709305	clinicaltrials
NCT01717911	clinicaltrials
NCT01718093	clinicaltrials
NCT01720264	clinicaltrials
NCT01721382	clinicaltrials
NCT01744236	clinicaltrials
NCT01744236	clinicaltrials
NCT01760447	clinicaltrials
NCT01785043	clinicaltrials
NCT01794143	clinicaltrials
NCT01824264	clinicaltrials
NCT01834274	clinicaltrials
NCT01841697	clinicaltrials
NCT01845831	clinicaltrials
NCT01845831	clinicaltrials
NCT01847144	clinicaltrials
NCT01856907	clinicaltrials
NCT01859793	clinicaltrials
NCT01863147	clinicaltrials
NCT01890629	clinicaltrials
NCT01895569	clinicaltrials
NCT01907854	clinicaltrials
NCT01928199	clinicaltrials
NCT01930188	clinicaltrials
NCT01933672	clinicaltrials
NCT01936025	clinicaltrials
NCT01937598	clinicaltrials
NCT01963845	clinicaltrials
NCT01969357	clinicaltrials
NCT01970462	clinicaltrials
NCT01984606	clinicaltrials
NCT01991197	clinicaltrials
NCT01999218	clinicaltrials
NCT02008682	clinicaltrials
NCT02015910	clinicaltrials
NCT02036515	clinicaltrials
NCT02043054	clinicaltrials
NCT02048904	clinicaltrials
NCT02060383	clinicaltrials
NCT02072096	clinicaltrials
NCT02089438	clinicaltrials
NCT02099110	clinicaltrials
NCT02111096	clinicaltrials
NCT02122380	clinicaltrials
NCT02127047	clinicaltrials
NCT02147925	clinicaltrials
NCT02172196	clinicaltrials
NCT02173457	clinicaltrials
NCT02192853	clinicaltrials
NCT02200991	clinicaltrials
NCT02202161	clinicaltrials
NCT02226003	clinicaltrials
NCT02250794	clinicaltrials
NCT02254291	clinicaltrials
NCT02256189	clinicaltrials
NCT02263677	clinicaltrials
NCT02284893	clinicaltrials
NCT02284893	clinicaltrials
NCT02294084	clinicaltrials
NCT02301806	clinicaltrials
NCT02312063	clinicaltrials
NCT02318693	clinicaltrials
NCT02324010	clinicaltrials
NCT02328040	clinicaltrials
NCT02330406	clinicaltrials
NCT02336659	clinicaltrials
NCT02338921	clinicaltrials
NCT02347501	clinicaltrials
NCT02363335	clinicaltrials
NCT02373865	clinicaltrials
NCT02377388	clinicaltrials
NCT02386943	clinicaltrials
NCT02405260	clinicaltrials
NCT02406950	clinicaltrials
NCT02443402	clinicaltrials
NCT02444364	clinicaltrials
NCT02480465	clinicaltrials
NCT02493959	clinicaltrials
NCT02512523	clinicaltrials
NCT02513771	clinicaltrials
NCT02532855	clinicaltrials
NCT02536248	clinicaltrials
NCT02556918	clinicaltrials
NCT02564211	clinicaltrials
NCT02576288	clinicaltrials
NCT02577003	clinicaltrials
NCT02577016	clinicaltrials
NCT02607410	clinicaltrials
NCT02607865	clinicaltrials
NCT02623998	clinicaltrials
NCT02628392	clinicaltrials
NCT02639637	clinicaltrials
NCT02647320	clinicaltrials
NCT02650427	clinicaltrials
NCT02653209	clinicaltrials
NCT02655757	clinicaltrials
NCT02675335	clinicaltrials
NCT02683187	clinicaltrials
NCT02683525	clinicaltrials
NCT02689362	clinicaltrials
NCT02689362	clinicaltrials
NCT02697253	clinicaltrials
NCT02738879	clinicaltrials
NCT02741687	clinicaltrials
NCT02743260	clinicaltrials
NCT02749032	clinicaltrials
NCT02791490	clinicaltrials
NCT02802644	clinicaltrials
NCT02849080	clinicaltrials
NCT02882477	clinicaltrials
NCT02917031	clinicaltrials
NCT02920918	clinicaltrials
NCT02941445	clinicaltrials
NCT02949193	clinicaltrials
NCT02956044	clinicaltrials
NCT03061214	clinicaltrials
NCT03076112	clinicaltrials
NCT03101930	clinicaltrials
NCT03108521	clinicaltrials
NCT03115099	clinicaltrials
NCT03115112	clinicaltrials
NCT03122041	clinicaltrials
NCT03125694	clinicaltrials
NCT03208465	clinicaltrials
NCT03267576	clinicaltrials
NCT03359590	clinicaltrials
NCT03602638	clinicaltrials
NCT03646721	clinicaltrials
NCT03717688	clinicaltrials
NCT03738878	clinicaltrials
NCT03790839	clinicaltrials
NCT03893526	clinicaltrials
NCT03959501	clinicaltrials
NCT04017832	clinicaltrials
NCT04161430	clinicaltrials
NCT04268563	clinicaltrials
NCT04268563	clinicaltrials
NCT04271189	clinicaltrials
NCT04287387	clinicaltrials
NCT04298684	clinicaltrials
NCT04304261	clinicaltrials
NCT04323189	clinicaltrials
NCT04365517	clinicaltrials
NCT04409795	clinicaltrials
NCT04448587	clinicaltrials
NCT04495881	clinicaltrials
NCT04801199	clinicaltrials
NCT04916093	clinicaltrials
NCT04982705	clinicaltrials
NCT05149365	clinicaltrials
NCT05167513	clinicaltrials
NCT05195944	clinicaltrials
NCT05219409	clinicaltrials
NCT05236998	clinicaltrials
NCT05266404	clinicaltrials
NCT05266404	clinicaltrials
NCT05353673	clinicaltrials
NCT05367063	clinicaltrials
NCT05386186	clinicaltrials
NCT05403281	clinicaltrials
NCT05549570	clinicaltrials
NCT05549583	clinicaltrials
NCT05579119	clinicaltrials
NCT05667220	clinicaltrials
NCT05798715	clinicaltrials
NCT05833958	clinicaltrials
NCT05895201	clinicaltrials
NCT05900531	clinicaltrials
NCT05947825	clinicaltrials
NCT05972928	clinicaltrials
NCT06054815	clinicaltrials
NCT06115460	clinicaltrials
NCT06124495	clinicaltrials
NCT06124547	clinicaltrials
NCT06124560	clinicaltrials
NCT06124573	clinicaltrials
NCT06204107	clinicaltrials
NCT06204107	clinicaltrials
NCT06233201	clinicaltrials
NCT06233240	clinicaltrials
NCT06246799	clinicaltrials
NCT06263673	clinicaltrials
NCT06329882	clinicaltrials
Molport-003-666-756	molport
2448	drugcentral
11162	bindingdb
126822	bindingdb
The data in this table is sourced from UniChem at EBI.