ACCESSION: MSBNK-UFZ-UF419703
RECORD_TITLE: Ethyl tosylamide; LC-ESI-ITFT; MS2; CE: 35; 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
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$LINK: CHEMSPIDER 6385
CH$LINK: COMPTOX DTXSID5025310

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-492fdddcc7dcc4d66fb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0545 C7H7+ 1 91.0542 2.64
  109.0652 C7H9O+ 1 109.0648 3.91
  119.0608 C7H7N2+ 1 119.0604 3.32
  155.0166 C7H7O2S+ 1 155.0161 3.24
  172.0432 C7H10NO2S+ 1 172.0427 3.21
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0545 113727.4 87
  109.0652 9729 7
  119.0608 226893.4 173
  155.0166 1305345.8 999
  172.0432 7480.7 5
//