Spectrum FIO00236 for Senecionine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product; Terpenoid
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
HKODIGSRFALUTA-JTLQZVBZSA-N
C18H25NO5
335.17327290000003
O=C1OC2CCN3CC=C(COC(=O)C(O)(C)C(C)CC1=CC)C32

Mass Spectral Metadata

NameValue
ESI
0.4291868165605386
FIO00236
2016.01.19 (Created 2013.03.13)
Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
CC BY-NC
(c) Research Center Rene Rachou (FIOCRUZ, Brazil)
[Raw Data] CB082a_Senecionine_pos_20eV_CB000034.txt
335.17327
maXis (Bruker Daltonics)
LC-ESI-QTOF
MS2
4500 V
20 eV
Nitrogen
8 l/min
200 C
CID
2.0 bar
Waters Atlantis C18 3um 2.1x150mm
RT
1-100% B in 10min
200ul/min
0.1% formic acid in water
methanol
positive
0.4715099108077535
[M+H]+
336.18124290000003
0.0 ppm
0.0 Da