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GNPS Library Spectrum CCMSLIB00012127042

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	CCMSLIB00012127042
Compound Name	Suspect related to N-Tetradecanoyl-DL-homoserine lactone (predicted molecular formula SIRIUS: unknown / BUDDY: C22H39NO2) with delta m/z 38.051 (putative explanation: unspecified; atomic difference: unspecified) [M-C4H7O2N+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/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20) + 38.051 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012127042
Precursor M/Z	249.258
Exact Mass	0.0
Charge	1
Adduct	[M-C4H7O2N+H]+
Ion Source	ESI
Instrument	Hybrid FT
Ion Mode	Positive
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 N-Tetradecanoyl-DL-homoserine lactone (predicted molecular formula SIRIUS: unknown / BUDDY: C22H39NO2) with delta m/z 38.051 (putative explanation: unspecified; atomic difference: unspecified) [M-C4H7O2N+H]+	Pieter Dorrestein	[M-C4H7O2N+H]+	Wout Bittremieux	249.258	jzemlin	N/A	2023-11-17 08:44:34.0

Spectrum ID Ratings

	Dataset	scan	Avg Rating
Spectrum Ratings Hits 1 ~ 0 out of 0 Go to Select columns
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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".