MassBank of North America

Spectrum AU581353 for Bisphenol A bis(3-chloro-2-hydroxypropyl) ether

Rating: ★★★★★

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

SPLASH:
splash10-000i-0910000000-ec60c6feb1fada339269
Submitter:
Nikolaos Thomaidis

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Diphenylmethanes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C21H26Cl2O4/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,24-25H,11-14H2,1-2H3
InChIKey Create New Query Add to Query	PTCFDJRJOGPUFE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C21H26Cl2O4
total exact mass Create New Query Add to Query	412.120814672
SMILES Create New Query Add to Query	ClCC(O)COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CCl)C=C2)(C)C

External Identifier	Value
cas Create New Query Add to Query	4809-35-2
pubchem cid Create New Query Add to Query	3479589
chemspider Create New Query Add to Query	2720615

Mass Spectral Metadata

Name	Value
author Create New Query Add to Query	Varvara Nikolopoulou, Anthi Panara, Maria Christina Nika, Nikolaos S. Thomaidis, University of Athens
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2019 Department of Chemistry, University of Athens
exact mass Create New Query Add to Query	412.1208
instrument Create New Query Add to Query	Bruker maXis Impact
instrument type Create New Query Add to Query	LC-ESI-QTOF
accession Create New Query Add to Query	AU581353
date Create New Query Add to Query	2019.11.23
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	CID
collision energy Create New Query Add to Query	50 eV
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
flow gradient Create New Query Add to Query	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
flow rate Create New Query Add to Query	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
retention time Create New Query Add to Query	11.350 min
SOLVENT A Create New Query Add to Query	90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
SOLVENT B Create New Query Add to Query	methanol with 0.01% formic acid and 5mM ammonium formate
recalibrate Create New Query Add to Query	identity on assigned fragments and MS1
whole Create New Query Add to Query	RMassBank 2.13.0
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.7006844176069706
normalized entropy Create New Query Add to Query	0.6377904423920449
precursor m/z Create New Query Add to Query	430.1557
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	8.589150393670536 ppm
mass error Create New Query Add to Query	-0.0036946719999946254 Da