MassBank of North America

Spectrum EA282208 for Amphetamine

Rating: ★★★★★

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

SPLASH:
splash10-014u-3900000000-5a23e52436daebe58716
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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      Phenethylamines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
InChIKey Create New Query Add to Query	KWTSXDURSIMDCE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H13N
total exact mass Create New Query Add to Query	135.104799416
SMILES Create New Query Add to Query	NC(C)CC=1C=CC=CC1

External Identifier	Value
cas Create New Query Add to Query	300-62-9
chebi Create New Query Add to Query	2679
kegg Create New Query Add to Query	D07445
pubchem cid Create New Query Add to Query	3007
chemspider Create New Query Add to Query	13852819

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EA282208
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	135.1048
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	15000
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	3.5 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	1.093928099991162
normalized entropy Create New Query Add to Query	0.9957362677213208
precursor m/z Create New Query Add to Query	136.1121
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.918122635635013 ppm
mass error Create New Query Add to Query	-6.694159999938165E-4 Da