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GNPS Library Spectrum CCMSLIB00000424726

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	CCMSLIB00000424726
Compound Name	5,7-diacetoxy-3-benzoyloxy-14,15-dihydroxy-8-(2-methylbutyryloxy)-9-oxojatropha-6(17),11E-diene
PI	Louis-Felix NOTHIAS-SCAGLIA
Data Collector	Louis-Felix NOTHIAS-SCAGLIA
Pubmed	24926807
CAS Number
Original Submitter	lfnothias
Most Recent Revisor	lfnothias
Library Quality	Bronze Spectrum
Smiles	C=C([C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C(CC)C)=O)C(C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@]2(O)[C@]1([H])[C@@H](OC(C3=CC=CC=C3)=O)[C@@H](C)C2)=O
InChI	InChI=1S/C36H48O11/c1-10-19(2)33(41)47-30-29(45-24(7)38)22(5)28(44-23(6)37)26-27(46-34(42)25-14-12-11-13-15-25)21(4)18-36(26,43)31(39)20(3)16-17-35(8,9)32(30)40/h11-17,19-21,26-31,39,43H,5,10,18H2,1-4,6-9H3/b17-16+/t19?,20-,21+,26-,27+,28?,29?,30-,31-,36-/m1/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000424726
Precursor M/Z	679.309
Exact Mass	656.32
Charge	1
Adduct	M+Na
Ion Source	LC-ESI
Instrument	Hybrid FT
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-LIBRARY
SPLASH Key	splash10-014i-0000239000-b87ad4ada527a1b0f954
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Spectrum Tags

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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 ~ 3 out of 3 Go to Select columns
checked only
1	Comment	5,7-diacetoxy-3-benzoyloxy-14,15-dihydroxy-8-(2-methylbutyryloxy)-9-oxojatropha-6(17),11E-diene	Louis-Felix NOTHIAS-SCAGLIA	M+Na	Louis-Felix NOTHIAS-SCAGLIA	679.309	lfnothias	24926807	2015-07-21 06:09:13.0

2	Comment	5,7-diacetoxy-3-benzoyloxy-14,15-dihydroxy-8-(2-methylbutyryloxy)-9-oxojatropha-6(17),11E-diene (10)	Louis-Felix NOTHIAS-SCAGLIA	M+Na	Louis-Felix NOTHIAS-SCAGLIA	679.309	lfnothias	24926807	2014-11-19 06:47:38.0

3	Comment	5,7-diacetoxy-3-benzoyloxy-14,15-dihydroxy-8-(2-methylbutyryloxy)-9-oxojatropha-6(17),11E-diene	Louis-Felix NOTHIAS-SCAGLIA	M+Na	Louis-Felix NOTHIAS-SCAGLIA	679.309	lfnothias	24926807	2014-11-19 06:23:27.0

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