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GNPS Library Spectrum CCMSLIB00000001558

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	CCMSLIB00000001558
Compound Name	Hectochlorin
PI	Gerwick
Data Collector	PAVL
CAS Number	N/A
Original Submitter	mwang87
Most Recent Revisor	zhz077
Library Quality	Gold Spectrum
Smiles	C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)C2=CSC(=N2)[C@@H](OC(C)=O)C(C)(C)OC(=O)C2=CSC(=N2)[C@@H](OC1=O)C(C)(C)O
InChI	InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000001558
Precursor M/Z	687.0
Exact Mass	0.0
Charge	0
Adduct	M+Na
Ion Source	LC-ESI
Instrument	Hybrid FT
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-LIBRARY
SPLASH Key	splash10-0udi-0000009000-1c6268227383121b4d38
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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+Na	PAVL	687.0	zhz077	N/A	2019-07-23 10:41:12.0

2	Comment	Hectochlorin	Gerwick	M+Na	PAVL	0.0	zhz077	N/A	2019-07-22 13:57:12.0

3	Comment	Hectochlorin	Gerwick	M+Na	PAVL	687.0	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".