Spectrum SM859601 for Bupropion

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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
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
SNPPWIUOZRMYNY-UHFFFAOYSA-N
C13H18ClNO
239.107691876
O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C

Mass Spectral Metadata

NameValue
2016.12.12
Copyright (C) 2016 UFZ/Eawag
SM859601
Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
CC BY
Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
239.10769
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
35 (nominal)
35000
Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
300 uL/min
5.918 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
RMassBank 2.3.1
positive
1.728531581700873
0.7208536591690501
240.115
[M+H]+
2.7564958456615405 ppm
-6.618759999810209E-4 Da