GNPS Library Spectrum CCMSLIB00000845117

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845117
Compound NameNCGC00180396-02!6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O)C=C5)C=C3O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE:accession:CCMSLIB00000845117
Precursor M/Z577.157
Exact Mass578.164
Charge1
AdductM-H
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modenegative
Provenance LCMS File ViewerView Provenance Full LCMS File
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00180396-02
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Jadhav/DorresteinM-Hlfnothias577.157mwang87n/a2017-01-30 15:18:11.0

Spectrum ID Ratings