venoMS

Navigation :

PhAcAsn3(Me)43

General Description

Name	Value
Level	S-1 / C-1
Discovered	2009 / L. patagiatus
Synonym	LF 448A
Molecular formula	C₂₃H₄₀N₆O₃
CAS	1682648-87-8
SMILES	`O=C(NC(CC(N)=O)C(NCCCN(C)CCCCNCCCN)=O)CC1=CC=CC=C1`
InChI	`InChI=1S/C23H40N6O3/c1-29(15-6-5-12-26-13-7-11-24)16-8-14-27-23(32)20(18-21(25)30)28-22(31)17-19-9-3-2-4-10-19/h2-4,9-10,20,26H,5-8,11-18,24H2,1H3,(H2,25,30)(H,27,32)(H,28,31)`

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

HDX	7
Precursor HDX 1 [M(D₇)+D]⁺	457.37368
Precursor HDX 2 [M(D₇)+2D]²⁺	229.69362
Precursor HDX 3

Rt	4.83
Rt HDX	4.23

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	233.09207	215.08150	216.06552	250.11862	58.06513	41.03858	75.09167
2	290.14992	272.13935	273.12337	321.19212	129.13862	112.11208	160.18082
3	375.23907	357.22850	358.21252	392.26562	200.21212	183.18558	217.23867
4	432.29692	414.28635	415.27037	449.32347	314.25505	297.22850	331.28160

Additional MS/MS fragments

m/z	Annotation
91.05423	a’
138.05495	Asn3-2NH₃
155.08150	Asn3-NH₃
172.10805	Asn3
303.18155	ta2-H₂O
304.16557	ta2-NH₃

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	449.32347		synth. IndAc4333	UZH Bienz lab, CHE	Y. M. Forster
Data	225.16537		synth. IndAc4333	UZH Bienz lab, CHE	Y. M. Forster
Data	449.32347		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 448A	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		LF 448A	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

Comments