ACCESSION: MSBNK-LCSB-LU133703
RECORD_TITLE: N-Butyl-p-toluenesulfonamide; 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 1337
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8774
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8771
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-Butyl-p-toluenesulfonamide
CH$NAME: N-butyl-4-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇NO₂S
CH$EXACT_MASS: 227.0980
CH$SMILES: CCCCNS(=O)(=O)C1=CC=C(C)C=C1
CH$IUPAC: InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
CH$LINK: CAS 1907-65-9
CH$LINK: PUBCHEM CID:61285
CH$LINK: INCHIKEY RQUXYBHREKXNKT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55224

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 16.819 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1053
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2322370.75
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$SPLASH: splash10-0a4l-7900000000-f607726ac08fae8c69c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.99
  55.0541 C4H7+ 1 55.0542 -1.49
  57.0698 C4H9+ 1 57.0699 -0.48
  60.0444 C2H6NO+ 1 60.0444 0.08
  61.0106 C2H5S+ 1 61.0106 -0.51
  65.0385 C5H5+ 1 65.0386 -0.68
  67.0542 C5H7+ 1 67.0542 -0.49
  72.0807 C4H10N+ 1 72.0808 -0.5
  91.0542 C7H7+ 1 91.0542 0.08
  95.0491 C6H7O+ 1 95.0491 -0.21
  108.057 C7H8O+ 1 108.057 0.25
  109.0648 C7H9O+ 1 109.0648 0.29
  120.0573 C8H8O+ 1 120.057 2.53
  155.0161 C7H7O2S+ 1 155.0161 -0.02
  172.0429 C7H10NO2S+ 1 172.0427 1.25
  228.1019 C11H18NO2S+ 1 228.1053 -14.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0178 6169.5 30
  55.0541 1990.7 9
  57.0698 10126.6 50
  60.0444 2825.5 14
  61.0106 3622.5 17
  65.0385 32502.4 161
  67.0542 16599.1 82
  72.0807 18968.2 94
  91.0542 175838 872
  95.0491 5786 28
  108.057 4830.2 23
  109.0648 201220.2 999
  120.0573 2067.7 10
  155.0161 128013.2 635
  172.0429 4407.5 21
  228.1019 1968.4 9
//