venoMS

Navigation :

4-OH-IndAc4(OH)33

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / A. aperta
Synonym	—
Molecular formula	C₂₀H₃₃N₅O₃
CAS	—
SMILES	`O=C(NCCCCN(O)CCCNCCCN)CC1=CNC2=C1C(O)=CC=C2`
InChI	`InChI=1S/C20H33N5O3/c21-8-4-9-22-10-5-13-25(28)12-2-1-11-23-19(27)14-16-15-24-17-6-3-7-18(26)20(16)17/h3,6-7,15,22,24,26,28H,1-2,4-5,8-14,21H2,(H,23,27)`

Precursor 1 [M+H]⁺	392.26562
Precursor 2 [M+2H]²⁺	196.63645
Precursor 3

HDX	7
Precursor HDX 1 [M(D₇)+D]⁺	400.31583
Precursor HDX 2 [M(D₇)+2D]²⁺	201.16469
Precursor HDX 3

Rt	8.26
Rt HDX	6.61

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	245.12845	227.11789	228.10191	278.14992	58.06513	41.03858	75.09167
2	318.18122	300.17065	301.15467	335.20777	115.12297	98.09643	148.14444
3	375.23907	357.22850	358.21252	392.26562	202.19139	185.16484	219.21794

Additional MS/MS fragments

m/z	Annotation
128.10699	y2’
145.13354	z2’
146.06004	a’
174.05495	a0

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	392.26562		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	392.26562		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	392.26562		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
Hololena curta	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster

Comments