Spectrum EA023001 for Benzophenone-3

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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/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
DXGLGDHPHMLXJC-UHFFFAOYSA-N
C14H12O3
228.07864424399997
O=C(C=1C=CC=CC1)C2=CC=C(OC)C=C2O

Mass Spectral Metadata

NameValue
EA023001
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
228.0786
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
35 % (nominal)
7500
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 1.3.1
positive
0.4603133834461911
0.4189952981540438
229.0859
[M+H]+
3.1177999168235453 ppm
-7.142439999654471E-4 Da