Spectrum UF407804 for Furosemide

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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/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
ZZUFCTLCJUWOSV-UHFFFAOYSA-N
C12H11ClN2O5S
330.00772013200003
O=C(O)C1=CC(=C(Cl)C=C1NCC=2OC=CC2)S(=O)(=O)N

Mass Spectral Metadata

NameValue
UF407804
2017.01.05
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
330.0077
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
55 (nominal)
15000
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
200 uL/min
21.027 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 2.2.1
positive
0.5145800655178149
0.7423821086628695
331.015
[M+H]+
2.0848964549799742 ppm
-6.90132000045196E-4 Da