GNPS Library Spectrum CCMSLIB00009952885

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00009952885
Compound NameSuspect related to Massbank:AC000491 Fumonisin B3 (predicted molecular formula: C42H51N5O6) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChI1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22+,23?,24?,25+,26-,27-,32+/m0/s1 + 15.995 Da
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009952885
Precursor M/Z722.396
Exact Mass0.0
Charge1
Adduct[M+H]+
Ion SourceESI
InstrumentHybrid FT
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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1CommentSuspect related to Massbank:AC000491 Fumonisin B3 (predicted molecular formula: C42H51N5O6) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)Pieter Dorrestein[M+H]+Wout Bittremieux722.396mpanitchpakdiN/A2022-04-26 15:17:11.0

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