ACCESSION: MSBNK-LCSB-LU087954
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 60; 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 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 2761
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2760
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4168530.327637
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$SPLASH: splash10-00di-1930000000-ef0d540ef3b7b3165683
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.84
  79.9573 O3S- 1 79.9574 -0.84
  80.965 HO3S- 1 80.9652 -2.26
  95.0139 C5H3O2- 1 95.0139 0.31
  106.0424 C7H6O- 1 106.0424 -0.25
  107.0502 C7H7O- 1 107.0502 -0.44
  108.0217 C6H4O2- 1 108.0217 -0.19
  121.0295 C7H5O2- 1 121.0295 -0.24
  136.0168 C7H4O3- 1 136.0166 1.35
  137.0242 C7H5O3- 1 137.0244 -1.53
  170.0043 C7H6O3S- 2 170.0043 -0.24
  171.0118 C7H7O3S- 2 171.0121 -1.92
  201.9941 C13NO2- 2 201.9935 3.33
  260.0386 C13H10NO3S- 1 260.0387 -0.24
  290.0849 C15H16NO3S- 1 290.0856 -2.71
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9624 2779.7 1
  79.9573 343128.6 133
  80.965 3193.1 1
  95.0139 4530.1 1
  106.0424 8434.3 3
  107.0502 3103.7 1
  108.0217 13470.5 5
  121.0295 105647.9 40
  136.0168 2771.8 1
  137.0242 5704.8 2
  170.0043 2574243 999
  171.0118 6034.9 2
  201.9941 1077030 417
  260.0386 28535.9 11
  290.0849 2874.5 1
//