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GNPS Library Spectrum CCMSLIB00000579358

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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178

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Click and drag in the plot to zoom X: Y: Enable tooltip Plot mass error

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0.0

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1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000579358
Compound Name	Theophyllin
PI	CASMI
Data Collector	CASMI2016
Pubmed	33919
CAS Number	N/A
Original Submitter	lfnothias
Most Recent Revisor	lfnothias
Library Quality	Gold Spectrum
Smiles	CN1C2=C(NC=N2)C(=O)N(C)C1=O
InChI	"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)"
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:CASMI:accession:CCMSLIB00000579358
Precursor M/Z	179.057
Exact Mass	0.0
Charge	1
Adduct	M-H
Ion Source	LC-ESI
Instrument	Orbitrap
Ion Mode	Negative
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	CASMI
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	Theophyllin	CASMI	M-H	CASMI2016	179.057	lfnothias	33919	2016-05-24 18:27:20.0

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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".