Spectrum EA069711 for Atenolol acid

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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/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
PUQIRTNPJRFRCZ-UHFFFAOYSA-N
C14H21NO4
267.147058152
O=C(O)CC1=CC=C(OCC(O)CNC(C)C)C=C1

Mass Spectral Metadata

NameValue
CC BY
EA069711
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
267.1471
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
60 % (nominal)
15000
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
3.8 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
2.678483535155015
0.7595603218835838
268.1543
[M+H]+
2.715421680808267 ppm
-7.281520000219643E-4 Da