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GNPS Library Spectrum CCMSLIB00000084746

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⁺
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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	CCMSLIB00000084746
Compound Name	MLS001055349-01!80-08-0
PI	Dorrestein
Data Collector	VP/LMS
CAS Number	N/A
Original Submitter	vphelan
Most Recent Revisor	vphelan
Library Quality	Bronze Spectrum
Smiles	Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
InChI	N/A
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE:accession:CCMSLIB00000084746
Precursor M/Z	249.071
Exact Mass	248.062
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-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
SPLASH Key	splash10-0a4i-5901100000-901603cf86087b4a4abb
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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

Spectrum Annotations and Comments

Hits 1 ~ 1 out of 1

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Select columns

Comment

Compound Name

PI

Adduct

Data_Collector

Precursor_MZ

user_id

Pubmed ID

Time

checked only

1

Comment

MLS001055349-01

80-08-0

Dorrestein

M+H

VP/LMS

249.071

vphelan

N/A

2014-05-31 16:00:37.0

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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".