MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00003142435

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

60

80

100

120

140

160

180

0%

10%

20%

30%

40%

50%

60%

70%

80%

90%

100%

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

60

80

100

120

140

160

180

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00003142435
Compound Name	Caffeine
PI	Najla Moufarreg
Data Collector
Pubmed	16856769
CAS Number	58-08-2
Original Submitter	Najla_M
Most Recent Revisor	Najla_M
Library Quality	Bronze Spectrum
Smiles	CN1C=NC2=C1C(=O)N(C(=O)N2C)C
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:GNPS-LIBRARY:accession:CCMSLIB00003142435
Precursor M/Z	195.087
Exact Mass	194.08
Charge	1
Adduct	M+H
Ion Source	LC-ESI
Instrument	Orbitrap
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-LIBRARY
SPLASH Key	null-null-null-null
Update Annotation
Add Spectrum Tag

Spectrum Tags

	Type	Description	Database	URL	URL	Remove Tag
Datasets ID Hits 1 ~ 0 out of 0 Go to Select columns
checked only

Spectrum Annotation History

	Comment	Compound Name	PI	Adduct	Precursor_MZ	user_id	Pubmed ID	Time
Spectrum Annotations and Comments Hits 1 ~ 2 out of 2 Go to Select columns
checked only
1	Comment	Caffeine	Najla Moufarreg	M+H	195.087	Najla_M	16856769	2017-08-16 05:02:41.0

2	Comment	Caffeine	Najla Moufarreg	M+H	195.087	Najla_M	2519	2017-08-14 12:20:22.0

Spectrum ID Ratings

Adding Spectrum Tags

Tag Type

Tag Description

Database

Database URL

Add Sample Type Detected Spectrum Tag

Sample Type Detected Level 1

Sample Type Detected Level 2

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".