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GNPS Library Spectrum CCMSLIB00012107239

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	CCMSLIB00012107239
Compound Name	Suspect related to Emodin (predicted molecular formula SIRIUS: C12H6N3O3 / BUDDY: C14H8O4) with delta m/z -30.01 (putative explanation: Decarboxylation\|Demethoxylation\|Proline oxidation to pyrrolidinone\|Ser->Gly substitution\|Thr->Ala substitution; atomic difference: -1C,-2H,-1O\|-1C,-2H,-1O\|-1C,-2H,-1O\|-1C,-2H,-1O\|-1C,-2H,-1O) [M-H]-
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	jzemlin
Most Recent Revisor	jzemlin
Smiles	N/A
InChI	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 - 30.010 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012107239
Precursor M/Z	239.032
Exact Mass	0.0
Charge	1
Adduct	[M-H]-
Ion Source	LC-ESI
Instrument	qTof
Ion Mode	Negative
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-SUSPECTLIST
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	Suspect related to Emodin (predicted molecular formula SIRIUS: C12H6N3O3 / BUDDY: C14H8O4) with delta m/z -30.01 (putative explanation: Decarboxylation\|Demethoxylation\|Proline oxidation to pyrrolidinone\|Ser->Gly substitution\|Thr->Ala substitution; atomic difference: -1C,-2H,-1O\|-1C,-2H,-1O\|-1C,-2H,-1O\|-1C,-2H,-1O\|-1C,-2H,-1O) [M-H]-	Pieter Dorrestein	[M-H]-	Wout Bittremieux	239.032	jzemlin	N/A	2023-11-17 08:44:34.0

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