Dataset

Enniatin A1

This MassBank record with Accession MSBNK-AAFC-AC000435 contains the MS2 mass spectrum of Enniatin A1 with the InChIkey OWUREPXBPJFMOK-CIRFPNLUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1
SMILES CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C
InChI Key OWUREPXBPJFMOK-CIRFPNLUSA-N
Molecular Formula C35H61N3O9
Exact Mass 667.441 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000435
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:21.647297
MetadataModified 2024-01-11T09:22:21.808419
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
57339253 PubChem
64652 ChEBI
PD017801 ProbesDrugs
70012336 NMRShiftDB
39458RI529 FDA SRS
DTXSID50891864 EPA CompTox Dashboard
J497.182E Nikkaji
MTBLC64652 Metabolights
ZINC000087528960 ZINC
The data in this table is sourced from UniChem at EBI.