ACCESSION: MSBNK-LCSB-LU122903
RECORD_TITLE: 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 45; 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 9206
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9204
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 6249782.53125
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$SPLASH: splash10-006x-7900000000-1f6eeeaaae9e49682f1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.57
  57.0699 C4H9+ 1 57.0699 0.94
  65.0385 C5H5+ 1 65.0386 -1.86
  83.0855 C6H11+ 1 83.0855 0.23
  92.0496 C6H6N+ 1 92.0495 0.84
  95.0855 C7H11+ 1 95.0855 -0.43
  107.0855 C8H11+ 2 107.0855 -0.22
  108.0446 C6H6NO+ 1 108.0444 1.62
  109.1013 C8H13+ 2 109.1012 1.18
  135.0803 C9H11O+ 1 135.0804 -1.39
  137.0963 C9H13O+ 1 137.0961 1.67
  139.0753 C8H11O2+ 1 139.0754 -0.23
  140.0165 C6H6NOS+ 1 140.0165 -0.04
  151.1483 C11H19+ 1 151.1481 1.47
  156.0115 C6H6NO2S+ 1 156.0114 0.74
  167.1429 C11H19O+ 1 167.143 -0.68
  174.0222 C12H2N2+ 2 174.0212 5.38
  187.0541 C7H11N2O2S+ 1 187.0536 2.55
  188.0374 C13H4N2+ 1 188.0369 2.69
  195.1381 C12H19O2+ 1 195.138 0.87
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0543 12437.1 133
  57.0699 4703.6 50
  65.0385 2207.4 23
  83.0855 16508 177
  92.0496 92777.9 999
  95.0855 2273.4 24
  107.0855 2735.1 29
  108.0446 26285.1 283
  109.1013 6561.7 70
  135.0803 3717.4 40
  137.0963 2358.2 25
  139.0753 4375.3 47
  140.0165 2417.9 26
  151.1483 2635 28
  156.0115 6234.4 67
  167.1429 2839.5 30
  174.0222 84052.6 905
  187.0541 4721.6 50
  188.0374 4620.5 49
  195.1381 4834.1 52
//