MassBank of North America

Spectrum EQ369705 for Olanzapine

Rating: ★★★★★

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

SPLASH:
splash10-01pk-1960000000-dc0f147b39db9ab8d277
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
    Benzodiazepines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
InChIKey Create New Query Add to Query	WXPNDRBBWZMPQG-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C17H20N4S
total exact mass Create New Query Add to Query	312.14086764
SMILES Create New Query Add to Query	N1=C2SC(=CC2=C(NC=3C=CC=CC13)N4CCN(C)CC4)C

External Identifier	Value
cas Create New Query Add to Query	132539-06-1
chebi Create New Query Add to Query	7735
pubchem cid Create New Query Add to Query	4585
chemspider Create New Query Add to Query	4424

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ369705
date Create New Query Add to Query	2015.08.25
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	312.14087
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	75 (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	3.1 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	positive
spectral entropy Create New Query Add to Query	3.570365546936168
normalized entropy Create New Query Add to Query	0.7106788332487528
precursor m/z Create New Query Add to Query	313.1481
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.355562751334583 ppm
mass error Create New Query Add to Query	-7.376400000111971E-4 Da