MassBank Record: LU087956

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3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU087956
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 879
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2785
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2784

CH$NAME: 3-((Ethylphenylamino)methyl)benzenesulfonic acid
CH$NAME: 3-[(N-ethylanilino)methyl]benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17NO3S
CH$EXACT_MASS: 291.0929
CH$SMILES: CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
CH$LINK: CAS 92-60-4
CH$LINK: PUBCHEM CID:66858
CH$LINK: INCHIKEY BQGRVFPPZJPWPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60222

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11.234 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 290.0858
MS$FOCUSED_ION: PRECURSOR_M/Z 290.0856
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4717307.362061
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$SPLASH: splash10-004i-9310000000-e1b92d7565191da69263
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.42
  79.9574 O3S- 1 79.9574 0.02
  80.9651 HO3S- 1 80.9652 -0.66
  95.0137 C5H3O2- 1 95.0139 -1.7
  106.0423 C7H6O- 1 106.0424 -0.76
  107.0502 C7H7O- 1 107.0502 -0.58
  108.0217 C6H4O2- 1 108.0217 -0.19
  121.0295 C7H5O2- 1 121.0295 -0.11
  136.0164 C7H4O3- 1 136.0166 -1.34
  137.0243 C7H5O3- 1 137.0244 -0.53
  170.0043 C7H6O3S- 2 170.0043 -0.06
  196.0766 C13H10NO- 1 196.0768 -1.13
  201.9942 C13NO2- 2 201.9935 3.48
  260.039 C13H10NO3S- 1 260.0387 1.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.9624 5248.3 2
  79.9574 2150649.2 999
  80.9651 15807.3 7
  95.0137 9826.1 4
  106.0423 11878 5
  107.0502 2465 1
  108.0217 23060.6 10
  121.0295 212216.5 98
  136.0164 4486.2 2
  137.0243 14160.4 6
  170.0043 644563.2 299
  196.0766 7384.3 3
  201.9942 249389.3 115
  260.039 11164 5
//