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PA3333

General Description

Name	Value
Level	S-3 / C-1
Discovered	2019 / L. cornutus
Synonym	Caldopentamine
Molecular formula	C₁₂H₃₁N₅
CAS	13274-42-5
SMILES	`NCCCNCCCNCCCNCCCN`
InChI	`InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2`

Precursor 1 [M+H]⁺	246.26522
Precursor 2 [M+2H]²⁺	123.63625
Precursor 3

HDX	7
Precursor HDX 1 [M(D₇)+D]⁺	254.31544
Precursor HDX 2 [M(D₇)+2D]²⁺	128.16449
Precursor HDX 3

Rt	1.04
Rt HDX	0.99

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	58.06513	40.05456	41.03858	75.09167	58.06513	41.03858	75.09167
2	115.12297	97.11241	98.09643	132.14952	115.12297	98.09643	132.14952
3	172.18082	154.17026	155.15428	189.20737	172.18082	155.15428	189.20737
4	229.23867	211.22811	212.21212	246.26522	229.23867	212.21212	246.26522

Additional MS/MS fragments

m/z	Annotation

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	246.26522		L. cornutus	Spider Pharm, USA	Y. M. Forster
Data	HDX		L. cornutus	Spider Pharm, USA	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
Novel linear and branched polyamines in the extremely thermophilic eubacteria Thermoleophilum, Bacillus and Hydrogenobacter	K. Hamana, M. Niitsu, S. Matsuzaki, K. Samejima, Y. Igarashi, T. Kodama, Biochem. J. 1992, 284, 741-747	—		HPLC, GC	Link
Polyamine analysis for chemotaxonomy of thermophilic eubacteria: Polyamine distribution profiles within the orders Aquificales, Thermotogales, Thermodesulfobacteriales, Thermales, Thermoanaerobacteriales, Clostridiales and Bacillales	R. Hosoya, K. Hamana, M. Niitsu, T. Itho, J. Gen. Appl. Microbiol. 2004, 50, 271-287	—		HPLC, GC	Link
Low molecular mass compounds in spider venom	Y. M. Forster, S. Bienz, L. Bigler, 2020, in preparation	div.			Link

Spider species

Spider species	Family	Discovered
Larinioides cornutus	Araneidae	2020 / Y. M. Forster

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