MassBank Record: UF419701



 Ethyl tosylamide; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF419701
RECORD_TITLE: Ethyl tosylamide; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4197

CH$NAME: Ethyl tosylamide CH$NAME: N-Ethyl-4-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H13NO2S CH$EXACT_MASS: 199.0667 CH$SMILES: O=S(=O)(c1ccc(cc1)C)NCC CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3 CH$LINK: CAS 80-39-7 CH$LINK: PUBCHEM CID:6637 CH$LINK: INCHIKEY OHPZPBNDOVQJMH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6385
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.233 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 200.0744 MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-iz00000000-3b3272cdc7e0b298ab02 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0545 C7H7+ 1 91.0542 2.73 109.0651 C7H9O+ 1 109.0648 3.28 119.0607 C7H7N2+ 1 119.0604 2.87 155.0167 C7H7O2S+ 1 155.0161 3.93 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 91.0545 845677.3 578 109.0651 105148.3 71 119.0607 1459635 999 155.0167 50332.9 34 //