GNPS Library Spectrum CCMSLIB00003134515

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00003134515
Compound NameSpectral Match to 6.alpha.-Methylprednisolone from NIST14
PIData from Dorrestein
Data CollectorData deposited by negarg
CAS Number83432
Original Submittermwang87
Most Recent Revisorkimkami2
Library QualityBronze Spectrum
SmilesC[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
InChIInChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIST14-MATCHES:accession:CCMSLIB00003134515
Precursor M/Z749.428
Exact Mass374.209
Charge1
Adduct2M+H
Ion SourceESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-NIST14-MATCHES
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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1CommentSpectral Match to 6.alpha.-Methylprednisolone from NIST14Data from Dorrestein2M+HData deposited by negarg749.428kimkami2N/A2021-03-20 18:27:00.0
2CommentSpectral Match to 6.alpha.-Methylprednisolone from NIST14Data from Dorrestein2M+HData deposited by negarg749.428mwang87N/A2017-07-18 12:57:57.0

Spectrum ID Ratings