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4-OH-IndAcAsn433Arg

General Description

Name	Value
Level	S-3 / C-1
Discovered	1997 / N. borbonica
Synonym	Arg 645 / NPTX 645 / NPTX 645B
Molecular formula	C₃₀H₅₁N₁₁O₅
CAS	—
SMILES	`O=C(NC(CC(N)=O)C(NCCCCNCCCNCCCNC(C(N)CCCNC(N)=N)=O)=O)CC1=CNC2=C1C(O)=CC=C2`
InChI	`InChI=1S/C30H51N11O5/c31-21(7-4-15-39-30(33)34)28(45)37-16-6-13-36-12-5-11-35-10-1-2-14-38-29(46)23(18-25(32)43)41-26(44)17-20-19-40-22-8-3-9-24(42)27(20)22/h3,8-9,19,21,23,35-36,40,42H,1-2,4-7,10-18,31H2,(H2,32,43)(H,37,45)(H,38,46)(H,41,44)(H4,33,34,39)`

Precursor 1 [M+H]⁺	646.41474
Precursor 2 [M+2H]²⁺	323.71101
Precursor 3

HDX	15
Precursor HDX 1 [M(D₁₅)+D]⁺	662.51517
Precursor HDX 2 [M(D₁₅)+2D]²⁺	332.26436
Precursor HDX 3

Rt	6.51
Rt HDX	5.26

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	288.09788	270.08732	271.07133	305.12443	214.16624	197.13969	231.19279
2	359.17138	341.16082	342.14483	376.19793	271.22409	254.19754	288.25064
3	416.22923	398.21867	399.20268	433.25578	342.29759	325.27104	359.32413
4	473.28708	455.27652	456.26053	646.41474	456.34051	439.31396	473.36706

Additional MS/MS fragments

m/z	Annotation
146.06004	a’
174.05495	a0

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	646.41474		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	323.71101		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	HDX		T. clavipes	Spider Pharm, USA	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
Polyamine toxins from spiders and wasps	A. Schäfer, H. Benz, W. Fiedler, A. Guggisberg, S. Bienz, M. Hesse, The Alkaloids 1994, 45, 1-125	A. florida & A. trifasciata	Arg 645	Review	Link
Mass spectrometric structure determination of spider toxins: Arginine-containing acylpolyamines from venoms of Brazilian garden spider Nephilengys cruentata	M. S. Palma, Y. Itagaki, T. Fujita, M. Hisada, H. Naoki, T. Nakajima, Nat. Toxins 1997, 5, 47-57	N. cruentata	NPTX 645	FAB-MS/MS	Link
Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines	Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52	N. cruentata	NPTX 645B	Review	Link
A natural combinatorial chemistry strategy in acylpolyamine toxins from Nephilinae orb-web spiders	M. S. Palma, T. Nakajima, Toxin Rev. 2005, 24, 209-234	div.	NPTX 645B	LC-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
Argiope florida	Araneidae	? / ?
Argiope trifasciata	Araneidae	? / ?
Trichonephila clavipes	Araneidae	2020 / Y. M. Forster
Trichonephila inaurata madagascariensis	Araneidae	2005 / S. M. Palma
Nephilingis borbonica	Araneidae	2005 / S. M. Palma
Nephilingis cruentata	Araneidae	1997 / M. S. Palma

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