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GNPS Library Spectrum CCMSLIB00005720384

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	CCMSLIB00005720384
Compound Name	CAFFEINE
PI	Andrew D. Patterson
Data Collector	Philip Smith
Pubmed	2519
CAS Number	58-08-2
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Library Quality	Gold Spectrum
Smiles	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI	"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3"
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720384
Precursor M/Z	195.088
Exact Mass	194.08
Charge	1
Adduct	[M+H]+
Ion Source	ESI
Instrument	qTof
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	PSU-MSMLS
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	CAFFEINE	Andrew D. Patterson	[M+H]+	Philip Smith	195.088	mpanitchpakdi	2519	2020-04-10 13:26:10.0

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