ACCESSION: MSBNK-LCSB-LU087904
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; LC-ESI-QFT; MS2; CE: 60; 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 5907
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5904
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 4468285.5
MS$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$SPLASH: splash10-0a4i-0900000000-6d605aee344bd6f8da62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.72
77.0382 C6H5+ 1 77.0386 -4.89
79.0542 C6H7+ 1 79.0542 -0.11
91.0541 C7H7+ 1 91.0542 -0.91
93.0575 C6H7N+ 2 93.0573 1.73
95.0492 C6H7O+ 1 95.0491 0.34
103.0543 C8H7+ 1 103.0542 1.03
105.0448 H11NO3S+ 1 105.0454 -5.44
106.0651 C7H8N+ 2 106.0651 -0.02
118.0652 C8H8N+ 2 118.0651 0.24
120.0808 C8H10N+ 2 120.0808 0.43
121.0886 C8H11N+ 2 121.0886 0.09
134.0962 C9H12N+ 2 134.0964 -1.49
165.07 C13H9+ 1 165.0699 0.58
171.011 C7H7O3S+ 2 171.011 0.02
180.0808 C13H10N+ 2 180.0808 0.27
181.0889 C13H11N+ 2 181.0886 1.72
182.0966 C13H12N+ 2 182.0964 1.22
262.0534 C13H12NO3S+ 1 262.0532 0.79
263.0609 C13H13NO3S+ 1 263.0611 -0.75
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0386 16973.3 4
77.0382 10155.5 2
79.0542 69802.3 18
91.0541 4601.3 1
93.0575 10541.7 2
95.0492 47720.3 12
103.0543 4854.1 1
105.0448 20704.4 5
106.0651 3774911.8 999
118.0652 6425.1 1
120.0808 80318.9 21
121.0886 833007.8 220
134.0962 4145.2 1
165.07 16102.6 4
171.011 207414 54
180.0808 13054.8 3
181.0889 4970.9 1
182.0966 14622 3
262.0534 8584.4 2
263.0609 10282.1 2
//