Spectrum EQ357809 for Aspirin

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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/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
C9H8O4
180.042258736
O=C(O)C=1C=CC=CC1OC(=O)C

Mass Spectral Metadata

NameValue
EQ357809
2015.08.25
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
180.04226
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
180 (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
20.3 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
positive
2.2839313990889027
0.6929746501251445
181.0495
[M+H]+
4.02506496849448 ppm
-7.287360000134413E-4 Da