Spectrum EQ309905 for Oryzalin

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/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
UNAHYJYOSSSJHH-UHFFFAOYSA-N
C12H18N4O6S
346.094705296
O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)S(=O)(=O)N

Mass Spectral Metadata

NameValue
EQ309905
2015.08.25
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
346.09471
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
75 (nominal)
35000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
12.1 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
positive
3.994517279868291
0.8636844887811821
347.102
[M+H]+
1.9455260989483232 ppm
-6.752959999971608E-4 Da