GNPS Library Spectrum CCMSLIB00000425035

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000425035
Compound NameHMDB:HMDB00536-758 Adenylsuccinic acid
PIHMDB
Data CollectorHMDB
CAS Number19046-78-7
Original Submittermwang87
Most Recent Revisormwang87
Library QualityBronze Spectrum
SmilesO[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O
InChIInChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:HMDB:accession:CCMSLIB00000425035
Precursor M/Z464.082
Exact Mass463.074
Charge1
AdductM+H
Ion SourcePositive
InstrumentQuattro_QQQ:10eV
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipHMDB
SPLASH Keysplash10-0ik9-0040900000-b82cfa15a82a71e3a806
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentHMDB:HMDB00536-758 Adenylsuccinic acidHMDBM+HHMDB464.082mwang87N/A2015-02-20 17:07:30.0

Spectrum ID Ratings