Dataset

Surfactin B

This MassBank record with Accession MSBNK-AAFC-AC000741 contains the MS2 mass spectrum of Surfactin B with the InChIkey DDULCZLFAKVKJB-JIXKVBNCSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
SMILES CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
InChI Key DDULCZLFAKVKJB-JIXKVBNCSA-N
Molecular Formula C52H91N7O13
Exact Mass 1021.667 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-AC000741
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:39.160600
MetadataModified 2024-01-11T09:22:39.336436
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC71977 Metabolights
J3.607.434E Nikkaji
71977 ChEBI
60074836 NMRShiftDB
46226665 PubChem
The data in this table is sourced from UniChem at EBI.