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MassBank Record: MSBNK-LCSB-LU122905

2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU122905
RECORD_TITLE: 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1229
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9156
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9152
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H20N2O2S
CH$EXACT_MASS: 268.1245
CH$SMILES: CN(C1CCCCC1)S(=O)(=O)C1=CC=CC=C1N
CH$IUPAC: InChI=1S/C13H20N2O2S/c1-15(11-7-3-2-4-8-11)18(16,17)13-10-6-5-9-12(13)14/h5-6,9-11H,2-4,7-8,14H2,1H3
CH$LINK: CAS 7330-33-8
CH$LINK: PUBCHEM CID:116814
CH$LINK: INCHIKEY IPEHSCPRVOWQFQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 104417

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.468 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1318
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4814997.625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0006-9100000000-b6e06392e11eef2bd902
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.88
  57.0699 C4H9+ 1 57.0699 0.67
  65.0386 C5H5+ 1 65.0386 0.14
  67.0543 C5H7+ 1 67.0542 1.25
  73.0648 C4H9O+ 1 73.0648 0.08
  80.0495 C5H6N+ 1 80.0495 0.68
  83.0856 C6H11+ 1 83.0855 0.6
  92.0495 C6H6N+ 1 92.0495 0.68
  95.0858 C7H11+ 1 95.0855 2.38
  108.0445 C6H6NO+ 1 108.0444 0.63
  109.1015 C8H13+ 2 109.1012 3.28
  110.06 C6H8NO+ 1 110.06 -0.42
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0543 20582.6 174
  57.0699 4664.2 39
  65.0386 28969.7 245
  67.0543 2363.9 20
  73.0648 2454.7 20
  80.0495 10313.8 87
  83.0856 6077.1 51
  92.0495 117718.9 999
  95.0858 2305 19
  108.0445 22499.4 190
  109.1015 3128.3 26
  110.06 1918.4 16
//

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