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GNPS Library Spectrum CCMSLIB00000001567

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	CCMSLIB00000001567
Compound Name	Jamaicamide B
PI	Gerwick
Data Collector	PAVL
CAS Number	N/A
Original Submitter	mwang87
Most Recent Revisor	kimkami2
Library Quality	Gold Spectrum
Smiles	C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#C)/OC
InChI	InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21?,22-/m0/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000001567
Precursor M/Z	491.0
Exact Mass	488.244
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	splash10-0006-0029000000-128e702f0dfb3349da4d
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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	Jamaicamide B	Gerwick	M+H	PAVL	491.0	kimkami2	N/A	2021-03-18 16:28:28.0

2	Comment	Jamaicamide B	Gerwick	M+H	PAVL	491.0	kimkami2	N/A	2021-03-18 16:13:15.0

3	Comment	Jamaicamide B	Gerwick	MBr81+H	PAVL	491.0	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".