GNPS Library Spectrum CCMSLIB00013567895

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567895
Compound NameArbaprostil (known structural isomers: 0; isobaric peaks in run: 0)
PIPieter Dorrestein
Data CollectorNina Zhao
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
Library QualityGold Spectrum
SmilesCCCCCC(C)(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O
InChI"InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567895
Precursor M/Z365.233
Exact Mass366.241
Charge-1
Adduct[M-H]-
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipREFRAME-NEGATIVE-LIBRARY
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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1CommentArbaprostil (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao365.233jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings