MassBank of North America

Spectrum EA012602 for 2-Aminosulfonyl-benzoic acid methyl ester

Rating: ★★★★★

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

SPLASH:
splash10-0002-0910000000-56ee1350fbe961aab651
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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChIKey Create New Query Add to Query	VSOOBQALJVLTBH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H9NO4S
total exact mass Create New Query Add to Query	215.02522876799998
SMILES Create New Query Add to Query	O=C(OC)C=1C=CC=CC1S(=O)(=O)N

External Identifier	Value
cas Create New Query Add to Query	57683-71-3
pubchem cid Create New Query Add to Query	42546
chemspider Create New Query Add to Query	38804

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EA012602
date Create New Query Add to Query	2014.01.14
author Create New Query Add to Query	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) 2012 Eawag, Duebendorf, Switzerland
exact mass Create New Query Add to Query	215.0252
instrument Create New Query Add to Query	LTQ Orbitrap XL Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-ITFT
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	15 % (nominal)
resolution Create New Query Add to Query	7500
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	4.5 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 1.3.1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.6288811769845823
normalized entropy Create New Query Add to Query	0.39074584494748715
precursor m/z Create New Query Add to Query	216.0325
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.234550356905303 ppm
mass error Create New Query Add to Query	-6.987679999781449E-4 Da