Spectrum EA024305 for Paracetamol

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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/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
RZVAJINKPMORJF-UHFFFAOYSA-N
C8H9NO2
151.063328528
OC1=CC=C(N=C(O)C)C=C1

Mass Spectral Metadata

NameValue
EA024305
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
XBridge C18 3.5um, 2.1x50mm, Waters
loess on assigned fragments and MS1
200 ul/min
2014.01.14
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
151.0633
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
60 % (nominal)
7500
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
2.2 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
Peaks with additional N2/O included
RMassBank 1.3.1
positive
0.9968211293769145
0.4793696333351368
152.0706
[M+H]+
4.593445412766892 ppm
-6.985279999867089E-4 Da