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GNPS Library Spectrum CCMSLIB00003142437

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	CCMSLIB00003142437
Compound Name	Trigonelline
PI	Rafael Garrett
Data Collector	Najla Moufarreg
Pubmed	25046596
CAS Number	535-83-1
Original Submitter	Najla_M
Most Recent Revisor	Najla_M
Library Quality	Bronze Spectrum
Smiles	C[n+]1cccc(c1)C(=O)[O-]
InChI	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003142437
Precursor M/Z	138.055
Exact Mass	137.048
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
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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
checked only

Spectrum Annotation History

	Comment	Compound Name	PI	Adduct	Data_Collector	Precursor_MZ	user_id	Pubmed ID	Time
Spectrum Annotations and Comments Hits 1 ~ 3 out of 3 Go to Select columns
checked only
1	Comment	Trigonelline	Rafael Garrett	M+H	Najla Moufarreg	138.055	Najla_M	25046596	2017-08-16 05:50:00.0

2	Comment	Trigonelline	Rafael Garrett	M+H		138.055	Najla_M	XXX	2017-08-16 05:11:39.0

3	Comment	Trigonelline	Rafael Garrett	M+H		138.055	Najla_M	5570	2017-08-14 16:44:16.0

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".