Spectrum KW108404 for CARBOFURAN

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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/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
DUEPRVBVGDRKAG-UHFFFAOYSA-N
C12H15NO3
221.10519334
OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2

Mass Spectral Metadata

NameValue
2017.03.12
KW108404
Erik Emke, Andrea Brunner, KWR
CC BY
Copyright (C) 2017 KWR watercycle research institute
221.1052
Orbitrap Classic, Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
65 eV FT-MS
30000
XBridge C18 3.5um, 2.1x150mm, Waters
95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
300 uL/min
15.352 min
water with 0.05% formic acid
acetonitrile with 0.05% formic acid
identity
Peaks with additional N2/O included
RMassBank 2.2.0
positive
0.1559494026610112
0.11249371492431849
222.1125
[M+H]+
2.986504586587724 ppm
-6.633399999884659E-4 Da