ACCESSION: MSBNK-LCSB-LU087956
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 90; 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 2785
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2784
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 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
//