ACCESSION: MSBNK-LCSB-LU105903
RECORD_TITLE: UK-416244; LC-ESI-QFT; MS2; CE: 45; 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 1059
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7248
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7246
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: UK-416244
CH$NAME: 3-((Dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)benzenesulfonamide
CH$NAME: 3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22N2O3S2
CH$EXACT_MASS: 366.1072
CH$SMILES: CSC1=CC=C(OC2=CC=C(C=C2CN(C)C)S(N)(=O)=O)C=C1C
CH$IUPAC: InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)
CH$LINK: PUBCHEM
CID:9969177
CH$LINK: INCHIKEY
QIWQQMZFTOCFGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8144769
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 13.853 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 367.1145
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14551762
MS$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$SPLASH: splash10-03k9-0190000000-18b39a060261575d92f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.06 C7H8NO+ 1 122.06 -0.06
137.0419 C8H9S+ 2 137.0419 -0.08
148.0342 C9H8S+ 2 148.0341 0.25
165.0703 C13H9+ 3 165.0699 2.3
180.0562 C5H12N2O3S+ 2 180.0563 -0.68
181.0647 C13H9O+ 2 181.0648 -0.55
185.0519 C8H11NO2S+ 2 185.0505 7.37
186.0219 C7H8NO3S+ 3 186.0219 -0.15
194.0726 C14H10O+ 3 194.0726 -0.32
195.0804 C14H11O+ 3 195.0804 -0.21
196.0885 C14H12O+ 3 196.0883 1.06
226.0624 C14H10O3+ 3 226.0624 -0.38
227.0524 C14H11OS+ 3 227.0525 -0.5
241.0681 C15H13OS+ 3 241.0682 -0.27
242.0759 C15H14OS+ 3 242.076 -0.5
245.0265 C13H9O3S+ 4 245.0267 -0.91
258.0351 C14H10O3S+ 3 258.0345 2.24
258.0583 C14H12NO2S+ 3 258.0583 -0.03
259.0288 C13H9NO3S+ 3 259.0298 -3.57
259.0425 C14H11O3S+ 4 259.0423 0.78
260.0374 C13H10NO3S+ 4 260.0376 -0.55
273.0449 C14H11NO3S+ 4 273.0454 -1.9
274.0531 C14H12NO3S+ 4 274.0532 -0.6
275.0608 C14H13NO3S+ 4 275.0611 -0.97
276.068 C14H14NO3S+ 3 276.0689 -3.21
292.0092 C13H10NO3S2+ 3 292.0097 -1.69
304.0887 C15H16N2O3S+ 2 304.0876 3.62
306.0251 C14H12NO3S2+ 3 306.0253 -0.63
307.0331 C14H13NO3S2+ 3 307.0331 0.03
320.041 C15H14NO3S2+ 1 320.041 0.04
322.0565 C15H16NO3S2+ 1 322.0566 -0.41
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
122.06 7729.2 1
137.0419 19163.2 2
148.0342 7132.2 1
165.0703 8048.8 1
180.0562 42508.8 6
181.0647 12757.9 1
185.0519 8455 1
186.0219 52960.2 8
194.0726 311201 47
195.0804 1387640.6 212
196.0885 23074 3
226.0624 585057.6 89
227.0524 299351.1 45
241.0681 348705.8 53
242.0759 721251.9 110
245.0265 7746 1
258.0351 13842.2 2
258.0583 21995.9 3
259.0288 9500.5 1
259.0425 82978.1 12
260.0374 6511443.5 999
273.0449 8951.5 1
274.0531 4053483.5 621
275.0608 2598997 398
276.068 22193.3 3
292.0092 14262.4 2
304.0887 29784 4
306.0251 109688 16
307.0331 119821.3 18
320.041 83448.3 12
322.0565 67128 10
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