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GNPS Library Spectrum CCMSLIB00000001552

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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Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000001552
Compound Name	Hectochlorin
PI	Gerwick
Data Collector	PAVL
CAS Number	N/A
Original Submitter	mwang87
Most Recent Revisor	lfnothias
Library Quality	Gold Spectrum
Smiles	C[C@H]1[C@@H](OC(C2=CSC([C@H](C(C)(OC(C3=CSC([C@H](C(C)(O)C)OC1=O)=N3)=O)C)OC(C)=O)=N2)=O)CCCC([37Cl])(Cl)C
InChI
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000001552
Precursor M/Z	667.115
Exact Mass	0.0
Charge	0
Adduct	M+H
Ion Source	LC-ESI
Instrument	qTof
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-LIBRARY
SPLASH Key	splash10-0a4i-0000119000-b4c7a7b3ac5037333b7d
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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	Hectochlorin	Gerwick	M+H	PAVL	667.115	lfnothias	N/A	2019-11-04 11:35:10.0

2	Comment	Hectochlorin	Gerwick	M+H	PAVL	667.0	mwang87	N/A	2018-08-13 09:23:35.0

3	Comment	Hectochlorin	Gerwick	MCl37+H	PAVL	667.0	mwang87	N/A	2014-02-04 17:56:43.0

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".