Spectrum ET200002 for PRZ

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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
O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC
InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
TVLSRXXIMLFWEO-UHFFFAOYSA-N
C15H16Cl3N3O2
375.030809792

Mass Spectral Metadata

NameValue
A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
HCD
ET200002
2016.03.01
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
375.0308
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
30 (nominal)
35000
XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column
87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
300 uL/min
16.2 min
water with 0.1% formic acid
methanol with 0.1% formic acid
isopropanol
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.99.9
positive
2.0949022304673983
0.6044610118085088
376.0381
[M+H]+
1.807774265501557 ppm
-6.79792000028101E-4 Da