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GNPS Library Spectrum CCMSLIB00000001550

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	CCMSLIB00000001550
Compound Name	Scytonemin
PI	Gerwick
Data Collector	Amanda
CAS Number	N/A
Original Submitter	mwang87
Most Recent Revisor	zhz077
Library Quality	Gold Spectrum
Smiles	OC1=CC=C(\C=C2\C(=O)C(C3=C4C5=C(C=CC=C5)N=C4\C(=C/C4=CC=C(O)C=C4)C3=O)=C3C4=C(C=CC=C4)N=C23)C=C1
InChI	InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H/b25-17+,26-18+
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000001550
Precursor M/Z	545.0
Exact Mass	0.0
Charge	0
Adduct	M+H
Ion Source	LC-ESI
Instrument	Ion Trap
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-LIBRARY
SPLASH Key	splash10-0002-0000190000-80e364e893ca536bbb57
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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	Scytonemin	Gerwick	M+H	Amanda	545.0	zhz077	N/A	2019-07-23 10:38:26.0

2	Comment	Scytonemin	Gerwick	M+H	Amanda	0.0	zhz077	N/A	2019-07-22 13:56:59.0

3	Comment	Scytonemin	Gerwick	M+H	Amanda	545.0	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".