Spectrum NA000077 for Aldosterone

Rating: (*)★(*)★(*)★(*)★(*)★

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/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
PQSUYGKTWSAVDQ-ZVIOFETBSA-N
C21H28O5
360.19367399600003
O=CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C2CCC1C(=O)CO

Mass Spectral Metadata

NameValue
NA000077
2018.08.29
Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
CC BY
Copyright (C) 2018
360.1937
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
55 % (nominal)
15000
Kinetex Evo C18 2.6 um 50 x 2.1 mm
95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
300 uL/min
9.825 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 2.9.1
positive
1.5147974360867709
0.6894140233599692
361.201
[M+H]+
1.7829297261302532 ppm
-6.439960000079736E-4 Da