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IndAc43(OH)33

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / A. aperta
Synonym	AG 432i
Molecular formula	C₂₃H₄₀N₆O₂
CAS	389872-77-9
SMILES	`O=C(NCCCCNCCCN(O)CCCNCCCN)CC1=CNC2=C1C=CC=C2`
InChI	`InChI=1S/C23H40N6O2/c24-10-5-12-26-14-7-17-29(31)16-6-13-25-11-3-4-15-27-23(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	9.89
Rt HDX	8.30

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	229.13354	211.12297	212.10699	246.16009	58.06513	41.03858	75.09167
2	286.19139	268.18082	269.16484	319.21285	115.12297	98.09643	148.14444
3	359.24415	341.23359	342.21760	376.27070	188.17574	171.14919	205.20229
4	416.30200	398.29144	399.27545	433.32855	259.24924	242.22269	276.27579

Additional MS/MS fragments

m/z	Annotation
112.11208	y2’
114.09134	y2’
129.13862	z2’
130.06513	a’
131.11789	z2’
158.06004	a0

Recorded MS/MS spectra

pdf	Precursor	Spider	Source	Author
Data	433.32855	A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	217.16791	A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX	A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
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	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 432i	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 432i	APCI reduction artefact	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
Agelenopsis aperta	Agelenidae	2020 / Y. M. Forster
Hololena curta	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster

Comments

IndAc43(OH)33 was described for A. aperta by Chesnov in 2001 (AG 432i). Eichenberger showed in 2009 that the described structure was an artefact (APCI reduction). However, IndAc43(OH)33 (9.89 min) was identified in A. aperta (2019) with different retention times from IndAc4(OH)3(OH)33 (11.52 min).