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IndAc3(OH)35(NMe₃)⁺

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / A. aperta
Synonym	—
Molecular formula	C₂₄H₄₂N₅O₂⁺
CAS	—
SMILES	`O=C(CC1=CNC2=C1C=CC=C2)NCCCN(O)CCCNCCCCC[N+](C)(C)C`
InChI	`InChI=1S/C24H41N5O2/c1-29(2,3)18-8-4-7-13-25-14-9-16-28(31)17-10-15-26-24(30)19-21-20-27-23-12-6-5-11-22(21)23/h5-6,11-12,20,25,27,31H,4,7-10,13-19H2,1-3H3/p+1`

Precursor 1 M⁺	432.33330
Precursor 2 [M+H]²⁺	216.67029
Precursor 3 [(M+H)+CF₃CO₂]⁺	546.32617

HDX	4
Precursor HDX 1 M(D₄)⁺	436.35841
Precursor HDX 2 [M(D₄)+D]²⁺	219.18598
Precursor HDX 3 [(M(D₄)+D)+CF₃CO₂]⁺	551.35755

Rt	10.85
Rt HDX	9.06

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	215.11789	197.10732	198.09134	248.13935	128.14338	111.11683	146.17775
2	288.17065	270.16009	271.14410	305.19720	185.20123	167.16685	219.23051
3	373.25980	355.24924	356.23325	432.33330	258.25399	239.21179	276.28836

Additional MS/MS fragments

m/z	Annotation
86.09643	tz1-NMe₃
98.09643	y2’
126.12773	z2-NMe₃
130.06513	a’
158.06004	a0
159.14919	tz2-NMe₃
216.20704	tz3-NMe₃

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	432.33330		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	216.67029		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	432.33330		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	432.33330		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	216.67029		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
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
Agelenopsis potteri	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster

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