MassBank Record: LU087903

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3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: LU087903
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 45; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5930
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5929

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4227753.78125
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$SPLASH: splash10-05fr-0900000000-a99a4ed75293cf7e5ba7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.61
  77.0385 C6H5+ 1 77.0386 -0.51
  79.0543 C6H7+ 1 79.0542 0.4
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0574 C6H7N+ 2 93.0573 0.85
  95.0493 C6H7O+ 1 95.0491 1.99
  106.0651 C7H8N+ 2 106.0651 0.19
  120.0809 C8H10N+ 2 120.0808 0.77
  121.0886 C8H11N+ 2 121.0886 0.16
  134.0963 C9H12N+ 2 134.0964 -1.12
  165.0701 C13H9+ 1 165.0699 1.43
  171.011 C7H7O3S+ 2 171.011 -0.15
  180.0809 C13H10N+ 2 180.0808 0.96
  181.0881 C13H11N+ 3 181.0886 -2.57
  182.0966 C13H12N+ 2 182.0964 0.73
  196.0758 C13H10NO+ 1 196.0757 0.69
  197.0834 C13H11NO+ 1 197.0835 -0.53
  200.1067 C13H14NO+ 1 200.107 -1.35
  210.1286 C15H16N+ 1 210.1277 3.94
  262.0538 C13H12NO3S+ 1 262.0532 2.02
  263.0613 C13H13NO3S+ 1 263.0611 0.81
  264.0688 C13H14NO3S+ 1 264.0689 -0.38
  292.0999 C15H18NO3S+ 1 292.1002 -0.93
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0385 3123.5 1
  77.0385 7688.5 3
  79.0543 13537.9 5
  91.0542 3034.9 1
  93.0574 14077 5
  95.0493 6654.4 2
  106.0651 2278440.8 892
  120.0809 115019.5 45
  121.0886 2551385.2 999
  134.0963 8886.7 3
  165.0701 14074.4 5
  171.011 264486.1 103
  180.0809 5809.5 2
  181.0881 5011 1
  182.0966 24203.3 9
  196.0758 5568.1 2
  197.0834 3862.5 1
  200.1067 4042.7 1
  210.1286 2712.6 1
  262.0538 2622.9 1
  263.0613 31290.8 12
  264.0688 3948.5 1
  292.0999 11924.3 4
//