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4-OH-IndAc3(OH)334

General Description

Name	Value
Level	S-3 / C-1
Discovered	2000 / A. aperta & P. luctuosa
Synonym	AG 448a / PB 448
Molecular formula	C₂₃H₄₀N₆O₃
CAS	333401-99-3
SMILES	`O=C(NCCCN(O)CCCNCCCNCCCCN)CC1=CNC2=C1C(O)=CC=C2`
InChI	`InChI=1S/C23H40N6O3/c24-9-1-2-10-25-11-4-12-26-13-5-15-29(32)16-6-14-27-22(31)17-19-18-28-20-7-3-8-21(30)23(19)20/h3,7-8,18,25-26,28,30,32H,1-2,4-6,9-17,24H2,(H,27,31)`

Precursor 1 [M+H]⁺	449.32347
Precursor 2 [M+2H]²⁺	225.16537
Precursor 3

HDX	8
Precursor HDX 1 [M(D₈)+D]⁺	458.37996
Precursor HDX 2 [M(D₈)+2D]²⁺	230.19675
Precursor HDX 3

Rt	7.06
Rt HDX	5.35

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	231.11280	213.10224	214.08626	264.13427	72.08078	55.05423	89.10732
2	304.16557	286.15500	287.13902	321.19212	129.13862	112.11208	146.16517
3	361.22342	343.21285	344.19687	378.24997	186.19647	169.16993	219.21794
4	432.29692	414.28635	415.27037	449.32347	259.24924	242.22269	276.27579

Additional MS/MS fragments

m/z	Annotation
98.09643	y2’
115.12297	z2’
146.06004	a’
174.05495	a0

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	449.32347		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	225.16537		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	449.32347		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	225.16537		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	449.32347		E. agrestis	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	225.16537		E. agrestis	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		E. agrestis	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	449.32347		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	225.16537		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	449.32347		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	225.16537		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	HDX		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	449.32347		P. luctuosa	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	225.16537		P. luctuosa	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		P. luctuosa	Fauna Laboratories Ltd., KAZ	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
The spider Paracoelotes birulai: Detection and structural elucidation of new acylpolyamines by on-line coupled HPLC-APCI-MS and HPLC-APCI-MS/MS	S. Chesnov, L. Bigler, M. Hesse, Helv. Chim. Acta 2000, 83, 3295-3305	A. aperta & P. luctuosa	AG 448a / PB 448	APCI-MS/MS	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 448a	APCI-MS/MS	Link
Detection and characterization of natural polyamines by high-performance liquid chromatography-atmospheric pressure chemical ionization (electrospray ionization) mass spectroscopy	S. Chesnov, L. Bigler, M. Hesse, Eur. J. Mass Spectrom. 2002, 8, 1-16	A. aperta & P. luctuosa	AG 448a / PB 448	Review	Link
Decomposition of N-hydroxylated compounds during atmospheric pressure chemical ionization	S. Eichenberger, M. Méret, S. Bienz, L. Bigler, J. Mass. Spectrom. 2010, 45, 190-197	A. aperta	(8)	LC-APCI-MS	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	2000 / S. Chesnov
Agelenopsis potteri	Agelenidae	2020 / Y. M. Forster
Eratigena agrestis	Agelenidae	2020 / Y. M. Forster
Hololena curta	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster
Pireneitega luctuosa	Agelenidae	2000 / S. Chesnov

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