MassBank of North America

Spectrum MoNA033326 for SERTRALINE

Rating: ★★★★☆

SPLASH:
splash10-0a4i-0910000000-8ae3b9883c49a3032d89
Submitter:
Shuo Han

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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    Tetralins
    - Subclass
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      Tametralines

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	VGKDLMBJGBXTGI-SJCJKPOMSA-N
molecular formula Create New Query Add to Query	C17H17Cl2N
total exact mass Create New Query Add to Query	305.073804904
SMILES Create New Query Add to Query	ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2
InChI Create New Query Add to Query	InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

Mass Spectral Metadata

Name	Value
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.267386138101105 ppm
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent qTOF 6545
formula Create New Query Add to Query	C17H17Cl2N
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	20 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 positive method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	1.1055724471342883
normalized entropy Create New Query Add to Query	0.5316679622747045
precursor m/z Create New Query Add to Query	306.0810809
mass error Create New Query Add to Query	-6.940039999676628E-4 Da