MassBank of North America

Spectrum EQ328404 for Dienogest

Rating: ★★★★★

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0btl-1910000000-baa05a6be42e71aa9634
Submitter:
Eawag Team

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.

Kingdom
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Organic compounds
- Superclass
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  Lipids and lipid-like molecules
  - Class
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    Steroids and steroid derivatives
    - Subclass
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      Oxosteroids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKey Create New Query Add to Query	AZFLJNIPTRTECV-FUMNGEBKSA-N
molecular formula Create New Query Add to Query	C20H25NO2
total exact mass Create New Query Add to Query	311.18852904
SMILES Create New Query Add to Query	N#CCC1(O)CCC2C3C(=C4C(=CC(=O)CC4)CC3)CCC21C

External Identifier	Value
cas Create New Query Add to Query	65928-58-7
kegg Create New Query Add to Query	D03799
pubchem cid Create New Query Add to Query	68861
chemspider Create New Query Add to Query	62093

Mass Spectral Metadata

Name	Value
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
accession Create New Query Add to Query	EQ328404
date Create New Query Add to Query	2015.08.25
author Create New Query Add to Query	Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2015 Eawag, Duebendorf, Switzerland
exact mass Create New Query Add to Query	311.18853
instrument Create New Query Add to Query	Q Exactive Orbitrap Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	60 (nominal)
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	XBridge C18 3.5um, 2.1x50mm, Waters
flow gradient Create New Query Add to Query	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
flow rate Create New Query Add to Query	200 ul/min
retention time Create New Query Add to Query	8.2 min
deprofile Create New Query Add to Query	vendor picking in Proteowizard
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 1.9.6
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.9774134970145023
normalized entropy Create New Query Add to Query	0.7866337298727335
precursor m/z Create New Query Add to Query	312.1958
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.2391076368491456 ppm
mass error Create New Query Add to Query	-6.990399999722285E-4 Da