Spectrum AU257501 for Pirimiphos-methyl

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/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
QHOQHJPRIBSPCY-UHFFFAOYSA-N
C11H20N3O3PS
305.09629913
S=P(OC1=NC(=NC(=C1)C)N(CC)CC)(OC)OC

Mass Spectral Metadata

NameValue
AU257501
CC BY
2019.05.29
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
Copyright (C) 2019 Department of Chemistry, University of Athens
305.0962991
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
10 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
11.449 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.10.1
positive
0.04591101317868583
0.0662355910350779
306.1036
[M+H]+
2.1859592634836047 ppm
-6.691300000056799E-4 Da