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Bz3(OH)335(NMe₃)⁺

General Description

NameValue
LevelS-3 / C-1
Discovered2020 / A. aperta
Synonym—
Molecular formulaC₂₄H₄₆N₅O₂⁺
CAS—
SMILESO=C(NCCCN(O)CCCNCCCNCCCCC[N+](C)(C)C)C1=CC=CC=C1
InChIInChI=1S/C24H45N5O2/c1-29(2,3)22-9-5-8-15-25-16-10-17-26-18-11-20-28(31)21-12-19-27-24(30)23-13-6-4-7-14-23/h4,6-7,13-14,25-26,31H,5,8-12,15-22H2,1-3H3/p+1
Precursor 1 M⁺436.36460
Precursor 2 [M+H]²⁺218.68594
Precursor 3 [(M+H)+CF₃CO₂]⁺550.35747
HDX4
Precursor HDX 1 M(D₄)⁺440.38971
Precursor HDX 2 [M(D₄)+D]²⁺221.20163
Precursor HDX 3 [(M(D₄)+D)+CF₃CO₂]⁺555.38885
Rt7.43
Rt HDX6.08

Calculated MS/MS fragments

#abctazytz
1162.09134144.08078145.06479195.11280128.14338111.11683146.17775
2235.14410217.13354218.11756252.17065185.20123167.16685203.23560
3292.20195274.19139275.17540309.22850242.25907223.21688276.28836
4377.29110359.28054360.26455436.36460315.31184295.26181333.34621

Additional MS/MS fragments

m/zAnnotation
98.09643y2’
105.03349a0
126.12773z2-NMe₃
143.15428tz2-NMe₃
183.18558z3-NMe₃
216.20704tz3-NMe₃

Recorded MS/MS spectra

pdfPrecursorCo-elutingSpiderSourceAuthor
Data436.36460A. apertaFauna Laboratories Ltd., KAZY. M. Forster
Data218.68594A. apertaFauna Laboratories Ltd., KAZY. M. Forster
DataHDXA. apertaFauna Laboratories Ltd., KAZY. M. Forster

References

TitleReferenceSpiderNameContentLink
Low molecular mass compounds in spider venomY. M. Forster, S. Bienz, L. Bigler, 2020, in preparationdiv.Link

Spider species

Spider speciesFamilyDiscovered
Agelenopsis apertaAgelenidae2020 / Y. M. Forster

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