MassBank of North America

Spectrum EQ360852 for Nordiazepam

Rating: ★★★★★

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

SPLASH:
splash10-0006-0090000000-b3902adae33dd2ada996
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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  Organoheterocyclic compounds
  - Class
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    Benzodiazepines
    - Subclass
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      1,4-benzodiazepines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey Create New Query Add to Query	AKPLHCDWDRPJGD-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H11ClN2O
total exact mass Create New Query Add to Query	270.055990652
SMILES Create New Query Add to Query	ClC=1C=CC=2N=C(O)CN=C(C=3C=CC=CC3)C2C1

External Identifier	Value
cas Create New Query Add to Query	1088-11-5
chebi Create New Query Add to Query	111762
kegg Create New Query Add to Query	C07486
pubchem cid Create New Query Add to Query	2997
chemspider Create New Query Add to Query	2890

Mass Spectral Metadata

Name	Value
mass accuracy Create New Query Add to Query	0.054458542280223864 ppm
mass error Create New Query Add to Query	-1.4652000004389265E-5 Da
accession Create New Query Add to Query	EQ360852
date Create New Query Add to Query	2015.08.26
author Create New Query Add to Query	Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
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	270.05599
instrument Create New Query Add to Query	Q Exactive Plus 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	30 (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	9.4 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
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	0.8328282401363862
normalized entropy Create New Query Add to Query	0.5174652800845383
precursor m/z Create New Query Add to Query	269.0487
precursor type Create New Query Add to Query	[M-H]-