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GNPS Library Spectrum CCMSLIB00000851739

Ions:

a 1⁺ 2⁺ 3⁺
b 1⁺ 2⁺ 3⁺
c 1⁺ 2⁺ 3⁺
x 1⁺ 2⁺ 3⁺
y 1⁺ 2⁺ 3⁺
z 1⁺ 2⁺ 3⁺
[Deselect All]

Neutral Loss:

NH₃ (*)
H₂O (o)
H₃PO₄ (p)

Immonium ions
Reporter ions

Mass Type:
Mono Avg

Mass Tol:
Th ppm

Peak Assignment:
Most Intense
Nearest Match
Peak Detect

Peak Labels:
Ionm/z
None

Width: 935

Height: 600

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Click and drag in the plot to zoom X: Y: Enable tooltip Plot mass error

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Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000851739
Compound Name	NCGC00169522-02_C27H34O11_4-{[(3R,4R)-4-(3,4-Dimethoxybenzyl)-2-oxotetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-D-glucopyranoside
PI	Jadhav/Dorrestein
Data Collector	lfnothias
Pubmed	n/a
CAS Number	20362-31-6
Original Submitter	mwang87
Most Recent Revisor	mwang87
Library Quality	Gold Spectrum
Smiles	COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)OC)C=C1
InChI	InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000851739
Precursor M/Z	557.199
Exact Mass	534.21
Charge	1
Adduct	M+Na
Ion Source	LC-ESI
Instrument	Maxis II HD Q-TOF Bruker
Ion Mode	positive
Provenance LCMS File Viewer	View Provenance Full LCMS File
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
SPLASH Key	null-null-null-null
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Spectrum Tags

	Type	Description	Database	URL	URL	Remove Tag
Datasets ID Hits 1 ~ 0 out of 0 Go to Select columns
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Spectrum Annotation History

	Comment	Compound Name	PI	Adduct	Data_Collector	Precursor_MZ	user_id	Pubmed ID	Time
Spectrum Annotations and Comments Hits 1 ~ 1 out of 1 Go to Select columns
checked only
1	Comment	NCGC00169522-02_C27H34O11_4-{[(3R,4R)-4-(3,4-Dimethoxybenzyl)-2-oxotetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-D-glucopyranoside	Jadhav/Dorrestein	M+Na	lfnothias	557.199	mwang87	n/a	2017-02-19 14:59:22.0

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