Spectrum AU241562 for Warfarin

CLEAN

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/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
PJVWKTKQMONHTI-UHFFFAOYSA-N
C19H16O4
308.104858992
O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C

Mass Spectral Metadata

NameValue
2019.03.29
0.6005795182080796
AU241562
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2019 Department of Chemistry, University of Athens
308.104859
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
Ramp 24.3-36.4 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
6.664 min
90:10 water:methanol with 5mM ammonium acetate
methanol with 5mM ammonium acetate
identity on assigned fragments and MS1
RMassBank 2.10.0
negative
2.001253779291814
307.0976
[M-H]-
0.05538304430305791 ppm
1.700799998616276E-5 Da