ACCESSION: MSBNK-LCSB-LU087906
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 5868
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5866
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 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
//
