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MassBank Record: MSBNK-LCSB-LU122902

2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU122902
RECORD_TITLE: 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 30; 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 9228
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9225
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5866764.21875
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$SPLASH: splash10-00di-1900000000-2c6b42bdfc31faf6c3be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.88
  83.0854 C6H11+ 1 83.0855 -1.15
  92.0496 C6H6N+ 1 92.0495 0.93
  108.0445 C6H6NO+ 1 108.0444 0.7
  109.1012 C8H13+ 2 109.1012 0.62
  135.0805 C9H11O+ 1 135.0804 0.64
  137.0963 C9H13O+ 1 137.0961 1.56
  139.0755 C8H11O2+ 1 139.0754 0.76
  140.0167 C6H6NOS+ 1 140.0165 1.92
  151.1487 C11H19+ 1 151.1481 3.49
  156.0114 C6H6NO2S+ 1 156.0114 -0.14
  174.0221 C12H2N2+ 2 174.0212 4.85
  187.0537 C7H11N2O2S+ 1 187.0536 0.59
  188.0373 C13H4N2+ 1 188.0369 2.37
  193.1589 C13H21O+ 1 193.1587 0.86
  195.138 C12H19O2+ 1 195.138 0.32
  269.1352 C13H21N2O2S+ 1 269.1318 12.47
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0543 3526.8 28
  83.0854 11842 97
  92.0496 13186.2 108
  108.0445 5423.9 44
  109.1012 2440.2 20
  135.0805 2684.1 22
  137.0963 2226.7 18
  139.0755 2582.2 21
  140.0167 2296.8 18
  151.1487 3071.6 25
  156.0114 8325.7 68
  174.0221 121597.7 999
  187.0537 58970.6 484
  188.0373 2589.7 21
  193.1589 1871.9 15
  195.138 25736.7 211
  269.1352 6199.6 50
//

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