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GNPS Library Spectrum CCMSLIB00005463545

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	CCMSLIB00005463545
Compound Name	N-ACETYLLEUCINE
PI	Dorrestein
Data Collector	Fernando Vargas
Pubmed	na
CAS Number	1188-21-2
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Library Quality	Gold Spectrum
Smiles	CC(C)C[C@H](NC(C)=O)C(O)=O
InChI	"InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1"
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-MSMLS:accession:CCMSLIB00005463545
Precursor M/Z	172.098
Exact Mass	173.105
Charge	-1
Adduct	M-H
Ion Source	ESI
Instrument	Orbitrap
Ion Mode	Negative
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-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	N-ACETYLLEUCINE	Dorrestein	M-H	Fernando Vargas	172.098	mpanitchpakdi	na	2019-09-27 10:33:26.0

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