MassBank Record: LU087906

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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: LU087906
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 5868
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5866

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11.316 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1002
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5434344.28125
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$SPLASH: splash10-0a4i-1900000000-6a9fcdff3733f38dd07f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.83
  51.023 C4H3+ 1 51.0229 1.12
  53.0386 C4H5+ 1 53.0386 0.51
  77.0384 C6H5+ 1 77.0386 -1.72
  78.0464 C6H6+ 1 78.0464 -0.07
  79.0542 C6H7+ 1 79.0542 -0.21
  90.0464 C7H6+ 1 90.0464 0.25
  91.0543 C7H7+ 1 91.0542 0.6
  93.0574 C6H7N+ 2 93.0573 0.66
  95.0492 C6H7O+ 1 95.0491 0.18
  103.054 C8H7+ 1 103.0542 -2
  104.0495 C7H6N+ 2 104.0495 -0.09
  105.0448 H11NO3S+ 1 105.0454 -5.73
  106.0651 C7H8N+ 2 106.0651 -0.09
  118.0651 C8H8N+ 2 118.0651 0.11
  120.0808 C8H10N+ 2 120.0808 0.56
  121.0886 C8H11N+ 2 121.0886 0.02
  165.07 C13H9+ 1 165.0699 0.95
  171.011 C7H7O3S+ 2 171.011 -0.25
  180.0808 C13H10N+ 3 180.0808 -0.07
  181.0888 C13H11N+ 2 181.0886 1.13
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0151 4685.4 1
  51.023 9380.3 2
  53.0386 75146.6 19
  77.0384 42657.8 11
  78.0464 25143.8 6
  79.0542 248810.9 64
  90.0464 17916.2 4
  91.0543 6561.4 1
  93.0574 10612.3 2
  95.0492 237049.7 61
  103.054 5739.9 1
  104.0495 8085 2
  105.0448 92622.7 24
  106.0651 3833601.5 999
  118.0651 9192.5 2
  120.0808 55533.3 14
  121.0886 39355.5 10
  165.07 12285.1 3
  171.011 19118.1 4
  180.0808 21712.2 5
  181.0888 4605.4 1
//