ACCESSION: MSBNK-LCSB-LU133705
RECORD_TITLE: N-Butyl-p-toluenesulfonamide; LC-ESI-QFT; MS2; CE: 75; 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 8743
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8740
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2741875.5
MS$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$SPLASH: splash10-0006-9000000000-300e03c1a7c0326417ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.64
55.0179 C3H3O+ 1 55.0178 0.19
57.0699 C4H9+ 1 57.0699 0.86
60.0443 C2H6NO+ 1 60.0444 -1.64
61.0107 C2H5S+ 1 61.0106 0.24
65.0385 C5H5+ 1 65.0386 -0.45
67.0542 C5H7+ 1 67.0542 0.07
72.0807 C4H10N+ 1 72.0808 -0.5
91.0542 C7H7+ 1 91.0542 -0.08
95.0492 C6H7O+ 1 95.0491 0.91
109.0648 C7H9O+ 1 109.0648 0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
53.0023 2247.7 3
55.0179 2636.4 4
57.0699 4693.9 7
60.0443 3233.6 4
61.0107 8259.4 12
65.0385 117911.1 180
67.0542 4873.5 7
72.0807 2690 4
91.0542 653617.4 999
95.0492 2783.2 4
109.0648 76055 116
//
