GNPS Library Spectrum CCMSLIB00009969422

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00009969422
Compound NameSuspect related to NCGC00180336-03!16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone [IIN-based: Match] (predicted molecular formula: C30H51N5O7) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChIInChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37) + 16.031 Da
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009969422
Precursor M/Z594.388
Exact Mass0.0
Charge1
Adduct[M+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 NCGC00180336-03
16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone [IIN-based: Match] (predicted molecular formula: C30H51N5O7) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H)
Pieter Dorrestein[M+H]+Wout Bittremieux594.388mpanitchpakdiN/A2022-04-26 15:17:11.0

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