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GNPS Library Spectrum CCMSLIB00004751236

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	CCMSLIB00004751236
Compound Name	5-chlorodivaricatic acid
PI	Joel BOUSTIE Pierre LE POGAM
Data Collector	Damien OLIVIER
CAS Number	N/A
Original Submitter	dolivierj
Most Recent Revisor	dolivierj
Library Quality	Bronze Spectrum
Smiles	OC1=C(C(O)=O)C(CCC)=CC(OC(C2=C(O)C=C(OC)C(Cl)=C2CCC)=O)=C1
InChI	N/A
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:LDB_NEGATIVE:accession:CCMSLIB00004751236
Precursor M/Z	421.1
Exact Mass	422.113
Charge	1
Adduct	M-H
Ion Source	LC-ESI
Instrument	qTof
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	LDB_NEGATIVE
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	5-chlorodivaricatic acid	Joel BOUSTIE Pierre LE POGAM	M-H	Damien OLIVIER	421.1	dolivierj	N/A	2019-01-28 06:39:33.0

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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".