Spectrum ET210301 for CP_M308c

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/C15H18ClN3O2/c1-10(11-2-3-11)15(21,8-19-9-17-14(20)18-19)12-4-6-13(16)7-5-12/h4-7,9-11,21H,2-3,8H2,1H3,(H,18,20)
KDVNSJWEDNCKDY-UHFFFAOYSA-N
C15H18ClN3O2
307.10875449599996
ClC1=CC=C(C=C1)C(O)(CN2N=C(O)N=C2)C(C)C3CC3

Mass Spectral Metadata

NameValue
2016.01.07
ET210301
A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
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
307.1088
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
35 (nominal)
70000
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
14.8 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 1.99.7
positive
1.725398819398429
0.42675660166005
308.116
[M+H]+
2.351374157704439 ppm
-7.244959999752609E-4 Da