GNPS Library Spectrum CCMSLIB00005724301

100
200
300
400
500
600
700
800
0%
10%
20%
30%
40%
50%
60%
70%
80%
90%
100%
Click and drag in the plot to zoom X:  Y:        Enable tooltip Plot mass error
Latest Library Spectrum Information
Spectrum IDCCMSLIB00005724301
Compound NameBottromycin A2
PIDawn R.D. Bignell
Data CollectorJingyu Liu
Pubmed
CAS Number
Original Submitterjingyul
Most Recent Revisorjingyul
Library QualityBronze Spectrum
SmilesC[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=NCC2=O)N[C@H](C(=O)N[C@@H]([C@@H](C)C3=CC=CC=C3)C(=O)N[C@H](CC(=O)OC)C4=NC=CS4)C(C)(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005724301
Precursor M/Z823.451
Exact Mass822.446
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipGNPS-LIBRARY
SPLASH Keynull-null-null-null
Update Annotation
Add Spectrum Tag

Spectrum Tags

Datasets ID
Hits 1 ~ 0 out of 0     Go to   
TypeDescriptionDatabaseURLURLRemove Tag
checked only

Spectrum Annotation History

Spectrum Annotations and Comments
Hits 1 ~ 1 out of 1     Go to   
CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
checked only
1CommentBottromycin A2Dawn R.D. BignellM+HJingyu Liu823.451jingyul 2020-09-04 18:13:44.0

Spectrum ID Ratings