GNPS Library Spectrum CCMSLIB00006506987

126.818
126.819
126.820
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126.822
126.823
126.824
126.825
126.826
126.827
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Latest Library Spectrum Information
Spectrum IDCCMSLIB00006506987
Compound Name3-O-Acetyl-16alpha-hydroxytrametenolic acid
PIBMDMS-NP
Data CollectorBMDMS-NP
CAS NumberN/A
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesO=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CC(O)C(C(C(=O)O)CCC=C(C)C)C4(C)CC3)C)C
InChIInChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:BMDMS-NP:accession:CCMSLIB00006506987
Precursor M/Z537.35
Exact Mass514.366
Charge1
Adduct[M+Na]+
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipBMDMS-NP
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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1Comment3-O-Acetyl-16alpha-hydroxytrametenolic acidBMDMS-NP[M+Na]+BMDMS-NP537.35mwang87N/A2021-05-21 10:24:01.0

Spectrum ID Ratings