ACCESSION: MSBNK-LCSB-LU087902
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 30; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5941
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5939
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.275 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1002
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5429776.375
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$SPLASH: splash10-00di-0910000000-3fa8c3f85c6c45dddb79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.11
  93.0573 C6H7N+ 2 93.0573 0.03
  106.0652 C7H8N+ 2 106.0651 0.48
  120.0809 C8H10N+ 2 120.0808 1.4
  121.0887 C8H11N+ 2 121.0886 0.48
  134.0965 C9H12N+ 2 134.0964 0.36
  171.0111 C7H7O3S+ 2 171.011 0.2
  181.0888 C13H11N+ 2 181.0886 0.97
  182.0965 C13H12N+ 2 182.0964 0.65
  196.0754 C13H10NO+ 1 196.0757 -1.72
  197.0837 C13H11NO+ 1 197.0835 0.79
  200.1076 C13H14NO+ 2 200.107 2.84
  210.128 C15H16N+ 2 210.1277 1.25
  225.1152 C15H15NO+ 1 225.1148 1.62
  263.061 C13H13NO3S+ 1 263.0611 -0.11
  264.069 C13H14NO3S+ 1 264.0689 0.43
  292.1004 C15H18NO3S+ 1 292.1002 0.74
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0386 5991.6 1
  93.0573 4772.1 1
  106.0652 522293.8 134
  120.0809 180855.3 46
  121.0887 3880345.2 999
  134.0965 10945.7 2
  171.0111 143051 36
  181.0888 5909.3 1
  182.0965 25898.9 6
  196.0754 12652.7 3
  197.0837 8279.6 2
  200.1076 6337.9 1
  210.128 20697.4 5
  225.1152 13524 3
  263.061 22526.6 5
  264.069 29894.5 7
  292.1004 568111.9 146
//