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IndAcAsn3(Me)43

General Description

Name	Value
Level	S-1 / C-1
Discovered	2009 / L. patagiatus
Synonym	LF 487A
Molecular formula	C₂₅H₄₁N₇O₃
CAS	1682648-88-9
SMILES	`O=C(NC(CC(N)=O)C(NCCCN(C)CCCCNCCCN)=O)CC1=CNC2=C1C=CC=C2`
InChI	`InChI=1S/C25H41N7O3/c1-32(14-5-4-11-28-12-6-10-26)15-7-13-29-25(35)22(17-23(27)33)31-24(34)16-19-18-30-21-9-3-2-8-20(19)21/h2-3,8-9,18,22,28,30H,4-7,10-17,26H2,1H3,(H2,27,33)(H,29,35)(H,31,34)`

Precursor 1 [M+H]⁺	488.33436
Precursor 2 [M+2H]²⁺	244.67082
Precursor 3

HDX	8
Precursor HDX 1 [M(D₈)+D]⁺	497.39086
Precursor HDX 2 [M(D₈)+2D]²⁺	249.70220
Precursor HDX 3

Rt	7.08
Rt HDX	6.06

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	272.10297	254.09240	255.07642	289.12952	58.06513	41.03858	75.09167
2	329.16082	311.15025	312.13427	360.20302	129.13862	112.11208	160.18082
3	414.24997	396.23940	397.22342	431.27652	200.21212	183.18558	217.23867
4	471.30782	453.29725	454.28127	488.33436	314.25505	297.22850	331.28160

Additional MS/MS fragments

m/z	Annotation
130.06513	a’
138.05495	Asn3-2NH₃
155.08150	Asn3-NH₃
172.10805	Asn3
342.19245	ta2-H₂O
343.17647	ta2-NH₃

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	488.334362		synth. IndAc3(Me)43	UZH Bienz lab, CHE	Y. M. Forster
Data	244.67082		synth. IndAc3(Me)43	UZH Bienz lab, CHE	Y. M. Forster
Data	488.33436		L. cornutus	Spider Pharm, USA	Y. M. Forster
Data	244.67082		L. cornutus	Spider Pharm, USA	Y. M. Forster
Data	HDX		L. cornutus	Spider Pharm, USA	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
Development of a high-resolution MS-based method for the structural elucidation of polyamine spider toxins	S. Eichenberger, PhD-Thesis, University of Zurich 2009, 1-156	L. patagiatus	LF 487A	nLC-ESI-MS/MS, Amino acid analysis	Link
Regioselective solid-phase synthesisof N-mono-hydroxylated and N-mono-methylated acylpolyamine spider toxins using a 2-(ortho-nitrophenyl)ethanal modified resin	D. Pauli, S. Bienz, Org. Biomol. Chem. 2015, 13, 4473-4485			Synthesis, NMR, APCI-MS/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
Larinioides cornutus	Araneidae	2020 / Y. M. Forster
Larinioides patagiatus	Araneidae	2009 / S. Eichenberger

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