ACCESSION: MSBNK-LCSB-LU122901
RECORD_TITLE: 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 15; 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 9193
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9192
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 6885042.4375
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$SPLASH: splash10-000i-0910000000-5a311f57bb1e393b5099
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0855 C6H11+ 1 83.0855 -0.69
  92.0496 C6H6N+ 1 92.0495 1.76
  156.0113 C6H6NO2S+ 1 156.0114 -0.73
  174.022 C12H2N2+ 1 174.0212 4.24
  187.0536 C7H11N2O2S+ 1 187.0536 0.27
  188.0388 C13H4N2+ 2 188.0369 10.32
  193.158 C13H21O+ 1 193.1587 -3.32
  195.138 C12H19O2+ 1 195.138 0.4
  269.1327 C13H21N2O2S+ 1 269.1318 3.18
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0855 5538.2 33
  92.0496 1529.6 9
  156.0113 2608.1 15
  174.022 38779.8 232
  187.0536 166794.4 999
  188.0388 2173.4 13
  193.158 2227.5 13
  195.138 26757.6 160
  269.1327 27837.1 166
//