ACCESSION: MSBNK-LCSB-LU133701
RECORD_TITLE: N-Butyl-p-toluenesulfonamide; 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 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 8779
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8776
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 2357166.25
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$SPLASH: splash10-0a4i-0900000000-edbaf34dfa0024398a19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.34
  65.0384 C5H5+ 1 65.0386 -2.09
  72.0808 C4H10N+ 1 72.0808 0.03
  91.054 C7H7+ 1 91.0542 -2.51
  95.0496 C6H7O+ 1 95.0491 4.37
  109.0649 C7H9O+ 1 109.0648 1.05
  155.0162 C7H7O2S+ 1 155.0161 0.57
  172.0428 C7H10NO2S+ 1 172.0427 0.54
  228.1053 C11H18NO2S+ 1 228.1053 0.26
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0699 6205.3 10
  65.0384 4298.9 7
  72.0808 52065.8 87
  91.054 18649.9 31
  95.0496 1801.4 3
  109.0649 39670.8 66
  155.0162 593826.8 999
  172.0428 205545.8 345
  228.1053 81383.3 136
//