Spectrum NA003508 for Seneciphylline N-oxide

Rating: (*)(*)(*)(*)(*)

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
InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
COHUFMBRBUPZPA-HPHFTHPTSA-N
C18H23NO6
349.152537456
O=C1OC2CCN3(=O)CC=C(COC(=O)C(O)(C(=C)CC1=CC)C)C23

Mass Spectral Metadata

NameValue
LC-ESI-ITFT
NA003508
2020.02.22
Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
CC0
Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
349.1525
LTQ Orbitrap XL Thermo Scientific
MS2
ESI
HCD
105% (nominal)
15000
Kinetex Evo C18 2.6 um 50 x 2.1 mm
95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
RMassBank 2.14.1
positive
2.73684331327786
0.7969870445944751
350.1598
[M+H]+
300 uL/min
2.982 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
2.020380409134488 ppm
-7.074559999864505E-4 Da