ACCESSION: MSBNK-LCSB-LU087955
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 75; 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 2801
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2800
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 75
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$CHROMATOGRAPHY: RETENTION_TIME 11.220 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 290.0857
MS$FOCUSED_ION: PRECURSOR_M/Z 290.0856
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4260777.357178
MS$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$SPLASH: splash10-00fr-5910000000-b8fe75aaa30991a7e9c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 1.09
79.9574 O3S- 1 79.9574 0.22
80.9651 HO3S- 1 80.9652 -1.55
92.0268 C6H4O- 1 92.0268 0.62
95.0138 C5H3O2- 1 95.0139 -0.4
106.0424 C7H6O- 1 106.0424 0.11
107.0504 C7H7O- 1 107.0502 1.56
108.0217 C6H4O2- 1 108.0217 0.24
109.0296 C6H5O2- 1 109.0295 0.97
121.0295 C7H5O2- 1 121.0295 -0.01
136.0167 C7H4O3- 1 136.0166 0.62
137.0245 C7H5O3- 1 137.0244 0.86
155.9884 C6H4O3S- 1 155.9887 -1.55
170.0043 C7H6O3S- 2 170.0043 0.03
171.0125 C7H7O3S- 3 171.0121 2.19
196.0771 C13H10NO- 1 196.0768 1.82
201.9942 C13NO2- 2 201.9935 3.76
260.0387 C13H10NO3S- 1 260.0387 -0.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
63.9625 5548.4 3
79.9574 1101702.6 643
80.9651 4745.1 2
92.0268 8435.6 4
95.0138 11029.7 6
106.0424 21031.2 12
107.0504 3050.8 1
108.0217 25919.1 15
109.0296 3678.4 2
121.0295 215581.8 125
136.0167 3538 2
137.0245 11349.1 6
155.9884 2899.5 1
170.0043 1710810.2 999
171.0125 3105.5 1
196.0771 4907.6 2
201.9942 417490.4 243
260.0387 23807.4 13
//
