ACCESSION: MSBNK-LCSB-LU122904
RECORD_TITLE: 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 60; 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 9179
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9178
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5293038.875
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$SPLASH: splash10-0006-9200000000-5e1ad39b7ff0a53e09df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.81
  57.07 C4H9+ 1 57.0699 1.67
  65.0385 C5H5+ 1 65.0386 -0.45
  73.0648 C4H9O+ 1 73.0648 -0.13
  80.0496 C5H6N+ 1 80.0495 1.06
  83.0855 C6H11+ 1 83.0855 -0.32
  92.0495 C6H6N+ 1 92.0495 0.6
  95.0855 C7H11+ 1 95.0855 -0.11
  107.0857 C8H11+ 2 107.0855 1.49
  108.0444 C6H6NO+ 1 108.0444 0.13
  109.1014 C8H13+ 2 109.1012 1.74
  110.0602 C6H8NO+ 1 110.06 1.45
  135.0806 C9H11O+ 1 135.0804 0.98
  139.0757 C8H11O2+ 1 139.0754 2.73
  167.1435 C11H19O+ 1 167.143 2.69
  174.0221 C12H2N2+ 2 174.0212 5.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0543 16077.5 110
  57.07 5299 36
  65.0385 8007.1 55
  73.0648 1897 13
  80.0496 2321.2 15
  83.0855 8274.4 56
  92.0495 145069.8 999
  95.0855 1846.9 12
  107.0857 2659.8 18
  108.0444 29709.3 204
  109.1014 6037.2 41
  110.0602 2004.8 13
  135.0806 3058.5 21
  139.0757 1841.9 12
  167.1435 1728 11
  174.0221 10639.8 73
//