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GNPS Library Spectrum CCMSLIB00003134495

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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Latest Library Spectrum Information

Spectrum ID	CCMSLIB00003134495
Compound Name	Spectral Match to 1,3-Dicyclohexylurea from NIST14
PI	Data from William H Gerwick
Data Collector	Data deposited by negarg
CAS Number	2387237
Original Submitter	mwang87
Most Recent Revisor	kimkami2
Library Quality	Bronze Spectrum
Smiles	C1CCC(CC1)NC(=O)NC2CCCCC2
InChI	InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIST14-MATCHES:accession:CCMSLIB00003134495
Precursor M/Z	449.385
Exact Mass	224.189
Charge	1
Adduct	2M+H
Ion Source	ESI
Instrument	QQQ
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-NIST14-MATCHES
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 ~ 3 out of 3 Go to Select columns
checked only
1	Comment	Spectral Match to 1,3-Dicyclohexylurea from NIST14	Data from William H Gerwick	2M+H	Data deposited by negarg	449.385	kimkami2	N/A	2021-03-20 18:25:29.0

2	Comment	Spectral Match to 1,3-Dicyclohexylurea from NIST14	Data from William H Gerwick	2M+H	Data deposited by negarg	449.385	kimkami2	N/A	2021-03-19 20:48:42.0

3	Comment	Spectral Match to 1,3-Dicyclohexylurea from NIST14	Data from William H Gerwick	2M+H	Data deposited by negarg	449.385	mwang87	N/A	2017-07-18 12:58:09.0

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