GNPS Library Spectrum CCMSLIB00013581277

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013581277
Compound NameNeohesperidin
PIAxel_Marchal
Data CollectorTE_MLS
CAS Number13241-33-3
Original Submitterjzemlin
Most Recent Revisorjzemlin
Library QualityGold Spectrum
SmilesO=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O
InChIInChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,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:CCMSLIB00013581277
Precursor M/Z611.196
Exact Mass610.56
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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1CommentNeohesperidinAxel_MarchalM+HTE_MLS611.196jzemlinN/A2025-03-07 09:30:43.0

Spectrum ID Ratings