ACCESSION: MSBNK-KWR-KW100902
RECORD_TITLE: Aminodiphenylsulfone; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1009

CH$NAME: Aminodiphenylsulfone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁NO₂S
CH$EXACT_MASS: 233.0510
CH$SMILES: Nc1c(S(=O)(=O)c2ccccc2)cccc1
CH$IUPAC: InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2
CH$LINK: CAS 4273-98-7
CH$LINK: PUBCHEM CID:77956
CH$LINK: INCHIKEY JBCUKQQIWSWEOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70346
CH$LINK: COMPTOX DTXSID0044941

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.855 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 234.0582
MS$FOCUSED_ION: PRECURSOR_M/Z 234.0583
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0a4i-3900000000-b45e0cf583fac7fa50c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.62
  80.0492 C5H6N+ 1 80.0495 -3.51
  92.0493 C6H6N+ 1 92.0495 -1.73
  108.0442 C6H6NO+ 1 108.0444 -2
  156.0111 C6H6NO2S+ 1 156.0114 -1.81
  174.0216 C6H8NO3S+ 2 174.0219 -1.74
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0384 334375.8 9
  80.0492 98822.4 2
  92.0493 16832792 493
  108.0442 8938764 262
  156.0111 34069824 999
  174.0216 1898778.8 55
//