GNPS Library Spectrum CCMSLIB00013581281

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013581281
Compound NameNehosperidin_Dihydrochalcone
PIAxel_Marchal
Data CollectorTE_MLS
CAS Number20702-77-6
Original Submitterjzemlin
Most Recent Revisorjzemlin
Library QualityGold Spectrum
SmilesO([C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C3=CC(O)=C(C(CCC4=CC(O)=C(OC)C=C4)=O)C(O)=C3
InChIInChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013581281
Precursor M/Z613.212
Exact Mass612.58
Charge1
AdductM+H
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipWINE-DB-ORBITRAP
SPLASH Keynull-null-null-null
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentNehosperidin_DihydrochalconeAxel_MarchalM+HTE_MLS613.212jzemlinN/A2025-03-07 09:30:43.0

Spectrum ID Ratings