GNPS Library Spectrum CCMSLIB00005724285

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005724285
Compound NameHydroxy thaxtomin C
PIDawn R.D. Bignell
Data CollectorJingyu Liu
Pubmed
CAS Number
Original Submitterjingyul
Most Recent Revisorjingyul
Library QualityBronze Spectrum
SmilesCN1C(CC2=CNC3=C2C(=CC=C3)[N+]([O-])=O)C(=O)NC(O)(CC2=CC=CC=C2)C1=O
InChIInChI=1/C21H20N4O5/c1-24-17(10-14-12-22-15-8-5-9-16(18(14)15)25(29)30)19(26)23-21(28,20(24)27)11-13-6-3-2-4-7-13/h2-9,12,17,22,28H,10-11H2,1H3,(H,23,26) AuxInfo=1/1/N:19,28,27,29,13,26,30,14,12,5,24,7,25,6,9,11,4,10,2,20,22,8,1,18,15,3,21,23,16,17/E:(3,4)(6,7)(29,30)/CRV:25.5/rA:30NCOCCCCNCCCCCCN+O-ONCCOC.?OCCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;s8;s6d9;s10;d11;s12;s9d13;s11;s15;d15;s4;s18;s18;d20;s1s20;s22;s22;s24;d25;s26;d27;s28;s25d29;/rC:-.2933,3.4556,0;-1.4011,2.3859,0;-1.0286,.8916,0;-2.8815,2.8103,0;-3.9893,1.7406,0;-5.4696,2.165,0;-5.9963,3.6122,0;-7.5354,3.5584,0;-7.9599,2.0781,0;-6.6831,1.2169,0;-6.7906,-.3193,0;-8.1747,-.9944,0;-9.4514,-.1333,0;-9.344,1.403,0;-5.5138,-1.1805,0;-5.6213,-2.7167,0;-4.1297,-.5054,0;-3.254,4.3046,0;-4.7344,4.7291,0;-2.1463,5.3744,0;-2.5188,6.8686,0;-.6659,4.9499,0;-.19,6.4145,0;.8144,5.3744,0;1.9222,4.3046,0;3.4026,4.7291,0;4.5103,3.6593,0;4.1378,2.165,0;2.6574,1.7406,0;1.5497,2.8103,0;
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005724285
Precursor M/Z407.135
Exact Mass408.143
Charge1
AdductM-H
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipGNPS-LIBRARY
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentHydroxy thaxtomin CDawn R.D. BignellM-HJingyu Liu407.135jingyul 2020-09-03 06:32:08.0

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