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IndAc4(OH)333

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / H. curta & Hololena sp.
Synonym	AG 432h
Molecular formula	C₂₃H₄₀N₆O₂
CAS	389872-75-7
SMILES	`O=C(NCCCCN(O)CCCNCCCNCCCN)CC1=CNC2=C1C=CC=C2`
InChI	`InChI=1S/C23H40N6O2/c24-10-5-11-25-12-6-13-26-14-7-17-29(31)16-4-3-15-27-23(30)18-20-19-28-22-9-2-1-8-21(20)22/h1-2,8-9,19,25-26,28,31H,3-7,10-18,24H2,(H,27,30)`

Precursor 1 [M+H]⁺	433.32855
Precursor 2 [M+2H]²⁺	217.16791
Precursor 3

HDX	7
Precursor HDX 1 [M(D₇)+D]⁺	441.37876
Precursor HDX 2 [M(D₇)+2D]²⁺	221.69616
Precursor HDX 3

Rt	10.34
Rt HDX	8.57

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	229.13354	211.12297	212.10699	262.15500	58.06513	41.03858	75.09167
2	302.18630	284.17574	285.15975	319.21285	115.12297	98.09643	132.14952
3	359.24415	341.23359	342.21760	376.27070	172.18082	155.15428	205.20229
4	416.30200	398.29144	399.27545	433.32855	259.24924	242.22269	276.27579

Additional MS/MS fragments

m/z	Annotation
130.06513	a’
158.06004	a0

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	433.32855		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	433.32855		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	217.16791		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	HDX		Hololena sp.	Spider Pharm, USA	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
The acylpolyamines from the venom of the spider Agelenopsis aperta	S. Chesnov, L. Bigler, M. Hesse, Helv. Chim. Acta 2001, 84, 2178-2197	A. aperta	AG 432h	APCI-MS/MS	Link
Development of a high-resolution MS-based method for the structural elucidation of polyamine spider toxins	S. Eichenberger, PhD-Thesis, University of Zurich 2009, 1-156	A. aperta	AG 432h	APCI reduction artefact	Link

Spider species

Spider species	Family	Discovered
Hololena curta	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster

Comments

IndAc4(OH)333 was described for A. aperta by Chesnov in 2001 (AG 432i). Eichenberger showed in 2009 that the described structure was an artefact (APCI reduction).