GNPS Library Spectrum CCMSLIB00009969606

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00009969606
Compound NameSuspect related to NCGC00180497-02! (predicted molecular formula: C29H46O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChIInChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24?,25+,26+,27+,28-/m0/s1 + 14.016 Da
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009969606
Precursor M/Z425.342
Exact Mass0.0
Charge1
Adduct[M-H2O+H]+
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipPRIVATE-USER
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
Suspect related to NCGC00180497-02
(predicted molecular formula: C29H46O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)
Pieter Dorrestein[M-H2O+H]+Wout Bittremieux425.342mpanitchpakdiN/A2022-04-26 15:17:11.0

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