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IndAc3(OH)335(NMe)

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / A. aperta
Synonym	—
Molecular formula	C₂₅H₄₄N₆O₂
CAS	—
SMILES	`O=C(CC1=CNC2=C1C=CC=C2)NCCCN(O)CCCNCCCNCCCCCNC`
InChI	`InChI=1S/C25H44N6O2/c1-26-12-5-2-6-13-27-14-7-15-28-16-8-18-31(33)19-9-17-29-25(32)20-22-21-30-24-11-4-3-10-23(22)24/h3-4,10-11,21,26-28,30,33H,2,5-9,12-20H2,1H3,(H,29,32)`

Precursor 1 [M+H]⁺	461.35985
Precursor 2 [M+2H]²⁺	231.18356
Precursor 3

HDX	6
Precursor HDX 1 [M(D₆)+D]⁺	468.40379
Precursor HDX 2 [[M(D₆)+2D]²⁺	235.20867
Precursor HDX 3

Rt	10.10
Rt HDX	8.39

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	215.11789	197.10732	198.09134	248.13935	100.11208	83.08553	117.13862
2	288.17065	270.16009	271.14410	305.19720	157.16993	140.14338	174.19647
3	345.22850	327.21794	328.20195	362.25505	214.22777	197.20123	247.24924
4	430.31765	412.30709	413.29110	461.35985	287.28054	270.25399	304.30709

Additional MS/MS fragments

m/z	Annotation
98.09643	y2’
114.09134	y2’
126.12773	z2-H₂NMe
130.06513	a’
131.11789	z2’
183.18558	z3-H₂NMe

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	461.35985		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	461.35985		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	461.35985		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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