ACCESSION: MSBNK-LCSB-LU105905
RECORD_TITLE: UK-416244; 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 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 7214
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7212
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.853 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15799656.75
MS$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$SPLASH: splash10-03k9-0390000000-b0928ee9e9ca3dc7c7c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9851 H2NOS+ 1 63.9852 -1.01
67.0542 C5H7+ 1 67.0542 -0.44
94.0651 C6H8N+ 2 94.0651 -0.47
95.0491 C6H7O+ 1 95.0491 -0.13
115.0544 C9H7+ 2 115.0542 1.32
122.0599 C7H8NO+ 1 122.06 -1.19
141.0698 C11H9+ 2 141.0699 -0.75
152.0619 C12H8+ 2 152.0621 -0.88
153.0699 C12H9+ 2 153.0699 0.05
156.0568 C11H8O+ 2 156.057 -0.91
156.0808 C11H10N+ 2 156.0808 -0.07
165.0699 C13H9+ 2 165.0699 -0.11
166.0777 C13H10+ 2 166.0777 0
167.073 C12H9N+ 2 167.073 0.04
167.0855 C13H11+ 2 167.0855 -0.25
168.0569 C12H8O+ 2 168.057 -0.36
169.0647 C12H9O+ 2 169.0648 -0.34
170.0724 C12H10O+ 2 170.0726 -1.49
179.049 C13H7O+ 2 179.0491 -0.59
180.0569 C13H8O+ 2 180.057 -0.48
181.0647 C13H9O+ 2 181.0648 -0.71
182.0725 C13H10O+ 2 182.0726 -0.44
183.0439 C12H7O2+ 1 183.0441 -1.12
183.0679 C12H9NO+ 1 183.0679 0.18
183.0804 C13H11O+ 2 183.0804 -0.17
184.034 C12H8S+ 2 184.0341 -0.78
184.0519 C12H8O2+ 1 184.0519 0.07
184.0756 C12H10NO+ 1 184.0757 -0.29
186.0222 C7H8NO3S+ 3 186.0219 1.16
193.0648 C14H9O+ 3 193.0648 0.21
194.0726 C14H10O+ 3 194.0726 0.15
195.0804 C14H11O+ 3 195.0804 0.02
196.0524 C13H8O2+ 2 196.0519 2.43
196.0757 C13H10NO+ 1 196.0757 -0.09
197.0597 C13H9O2+ 1 197.0597 -0.11
198.0676 C13H10O2+ 1 198.0675 0.14
198.0911 C13H12NO+ 1 198.0913 -0.96
199.0576 C13H11S+ 2 199.0576 0.23
209.0834 C14H11NO+ 1 209.0835 -0.42
210.0674 C14H10O2+ 1 210.0675 -0.8
210.0913 C14H12NO+ 1 210.0913 -0.1
211.0753 C14H11O2+ 1 211.0754 -0.05
212.0304 C13H8OS+ 3 212.029 6.34
212.0467 C13H8O3+ 3 212.0468 -0.49
225.0366 C14H9OS+ 3 225.0369 -0.96
225.0547 C14H9O3+ 4 225.0546 0.27
226.0452 C11H14OS2+ 3 226.0481 -12.67
226.0623 C14H10O3+ 3 226.0624 -0.65
227.0523 C14H11OS+ 3 227.0525 -0.77
228.0242 C13H8O2S+ 2 228.024 0.9
228.0662 C13H10NO3+ 4 228.0655 3.17
240.0602 C15H12OS+ 3 240.0603 -0.61
241.068 C15H13OS+ 3 241.0682 -0.52
242.0395 C14H10O2S+ 3 242.0396 -0.27
243.0477 C14H11O2S+ 3 243.0474 1.07
244.0181 C13H8O3S+ 3 244.0189 -2.94
257.0265 C14H9O3S+ 4 257.0267 -0.68
258.0347 C14H10O3S+ 4 258.0345 0.58
259.0287 C13H9NO3S+ 3 259.0298 -4.28
259.0425 C14H11O3S+ 4 259.0423 0.78
260.0375 C13H10NO3S+ 4 260.0376 -0.43
261.045 C13H11NO3S+ 4 261.0454 -1.75
272.0501 C15H12O3S+ 2 272.0502 -0.2
273.0451 C14H11NO3S+ 4 273.0454 -1.12
274.053 C14H12NO3S+ 4 274.0532 -0.71
291.0017 C13H9NO3S2+ 3 291.0018 -0.61
292.0096 C13H10NO3S2+ 3 292.0097 -0.23
305.0174 C14H11NO3S2+ 3 305.0175 -0.3
306.0251 C14H12NO3S2+ 3 306.0253 -0.73
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
63.9851 6554.8 1
67.0542 5520 1
94.0651 11119 2
95.0491 4542.8 1
115.0544 6859.9 1
122.0599 21419.8 4
141.0698 33290.3 7
152.0619 67873 14
153.0699 9355.4 2
156.0568 16470.6 3
156.0808 6093.4 1
165.0699 182959 40
166.0777 84810.7 18
167.073 6552.1 1
167.0855 21992.6 4
168.0569 96359.5 21
169.0647 84696.1 18
170.0724 10564 2
179.049 145584.9 32
180.0569 567594.2 125
181.0647 57640 12
182.0725 75259.5 16
183.0439 12339.7 2
183.0679 7483.5 1
183.0804 40244.5 8
184.034 5685.2 1
184.0519 25260.5 5
184.0756 93909.2 20
186.0222 7374 1
193.0648 115223 25
194.0726 875572.3 193
195.0804 1941567.8 428
196.0524 9485.5 2
196.0757 89904.6 19
197.0597 335852.1 74
198.0676 56730.8 12
198.0911 60174.9 13
199.0576 6621.6 1
209.0834 6764.4 1
210.0674 12580.1 2
210.0913 64262.4 14
211.0753 207439 45
212.0304 80023.5 17
212.0467 1452046.8 320
225.0366 20044.6 4
225.0547 13791.5 3
226.0452 136241 30
226.0623 1899362.2 419
227.0523 238729.6 52
228.0242 5602.6 1
228.0662 6871 1
240.0602 6397.4 1
241.068 275591.3 60
242.0395 35261.7 7
243.0477 6178.6 1
244.0181 13486.5 2
257.0265 5448.2 1
258.0347 53475.8 11
259.0287 4550.7 1
259.0425 13253.6 2
260.0375 4524044 999
261.045 5534.5 1
272.0501 12918 2
273.0451 11952.9 2
274.053 3548655 783
291.0017 11313.1 2
292.0096 39301.3 8
305.0174 29324.5 6
306.0251 111870.9 24
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