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GNPS Library Spectrum CCMSLIB00000577880

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	CCMSLIB00000577880
Compound Name	Octopine
PI	Dorrestein
Data Collector	ckapono
Pubmed	440237
CAS Number	34522-32-2
Original Submitter	ckapono
Most Recent Revisor	ckapono
Library Quality	Bronze Spectrum
Smiles	CC(C(=O)O)NC(CCCN=C(N)N)C(=O)O
InChI	IMXSCCDUAFEIOE-GDVGLLTNSA-N
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000577880
Precursor M/Z	247.14
Exact Mass	246.26
Charge	1
Adduct	M+H
Ion Source	LC-ESI
Instrument	qTof
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	splash10-0002-0690000000-e81dfd3e067780331b36
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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	Octopine	Dorrestein	M+H	ckapono	247.14	ckapono	440237	2016-02-04 08:36:51.0

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Note: This is a spectrum tag that specifically describes the samples this molecules have been observed. The tag type will be listed by default as "Sample Type Detected".