Spectrum AU281703 for 17-alpha-Estradiol

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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/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
VOXZDWNPVJITMN-SFFUCWETSA-N
C18H24O2
272.177630008
OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34

Mass Spectral Metadata

NameValue
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AU281703
2019.05.31
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2019 Department of Chemistry, University of Athens
272.17763
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
30 eV
35000
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
12.019 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.10.1
positive
2.534837072863393
0.8200589642854552
273.1849
[M+H]+
2.5623963841597983 ppm
-7.000079999670561E-4 Da