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GNPS Library Spectrum CCMSLIB00000085276

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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Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000085276
Compound Name	MLS001055341-01!CAFFEINE58-08-2
PI	Dorrestein
Data Collector	VP/LMS
CAS Number	N/A
Original Submitter	vphelan
Most Recent Revisor	vphelan
Library Quality	Gold Spectrum
Smiles	Cn1cnc2n(C)c(=O)n(C)c(=O)c12
InChI	N/A
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE:accession:CCMSLIB00000085276
Precursor M/Z	195.085
Exact Mass	194.08
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	splash10-000i-4900000000-a60a480f1340558740a2
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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

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

MLS001055341-01

CAFFEINE58-08-2

Dorrestein

M+H

VP/LMS

195.085

vphelan

N/A

2014-05-31 16:00:37.0

Spectrum ID Ratings

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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".