MassBank of North America

Spectrum EQ310655 for Emtricitabine

Rating: ★★★★★

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

SPLASH:
splash10-0udi-1900000000-efef9ecafd739446f7ae
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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  Nucleosides, nucleotides, and analogues
  - Class
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    Nucleoside and nucleotide analogues
    - Subclass
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      3'-thia pyrimidine nucleosides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
InChIKey Create New Query Add to Query	XQSPYNMVSIKCOC-NTSWFWBYSA-N
molecular formula Create New Query Add to Query	C8H10FN3O3S
total exact mass Create New Query Add to Query	247.04269039999997
SMILES Create New Query Add to Query	FC1=CN(C(O)=NC1=N)C2OC(SC2)CO

External Identifier	Value
cas Create New Query Add to Query	143491-57-0
kegg Create New Query Add to Query	C12599
pubchem cid Create New Query Add to Query	60877
chemspider Create New Query Add to Query	54859

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ310655
date Create New Query Add to Query	2015.08.25
author Create New Query Add to Query	Beck B, 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	247.04269
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	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	2.1 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
deprofile Create New Query Add to Query	Spline
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	1.9394620874911714
normalized entropy Create New Query Add to Query	0.6025277746060876
precursor m/z Create New Query Add to Query	246.0354
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.058528162895777745 ppm
mass error Create New Query Add to Query	-1.4399999969327837E-5 Da