Spectrum ET290208 for BEZ-M

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/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
KDYYGGKDZBRIIX-UHFFFAOYSA-N
C20H22ClNO4
375.12373586399997
O=C(OC)C(OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(Cl)C=C2)(C)C

Mass Spectral Metadata

NameValue
ET290208
2016.12.08
Michael Stravs, Francesco Pomati, Juliane Hollender
CC BY-SA
Copyright (C) Michael Stravs @ Eawag
375.1237
Q-Exactive + Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
150 % (nominal)
17500
Atlantis T3 3um, 3.0x150mm, Waters
87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
300 uL/min
22.957 min
water with 0.1% formic acid
MeOH with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.99.11
positive
2.7490879016058245
0.8164081923318472
376.131
[M+H]+
1.876644041562212 ppm
-7.058639999968364E-4 Da