MassBank of North America

Spectrum EQ329353 for Doxazosin

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0970000000-5261f1bc60ceee4364de
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organoheterocyclic compounds
  - Class
    Create New Query
    Add to Query
    Diazinanes
    - Subclass
      Create New Query
      Add to Query
      Piperazines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
InChIKey Create New Query Add to Query	RUZYUOTYCVRMRZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C23H25N5O5
total exact mass Create New Query Add to Query	451.1855689
SMILES Create New Query Add to Query	O=C(N1CCN(C2=NC=3C=C(OC)C(OC)=CC3C(=N)N2)CC1)C4OC=5C=CC=CC5OC4

External Identifier	Value
cas Create New Query Add to Query	74191-85-8
kegg Create New Query Add to Query	D07874
pubchem cid Create New Query Add to Query	3157
chemspider Create New Query Add to Query	3045

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ329353
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	451.18557
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	45 (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	7.2 min
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
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	negative
spectral entropy Create New Query Add to Query	3.396867870476317
normalized entropy Create New Query Add to Query	0.7646037634652949
precursor m/z Create New Query Add to Query	450.1783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.01577152863202907 ppm
mass error Create New Query Add to Query	7.099999947968172E-6 Da