ACCESSION: MSBNK-LCSB-LU105906
RECORD_TITLE: UK-416244; 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 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 7222
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7220
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.853 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 16830714.90625
MS$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$SPLASH: splash10-03fr-0890000000-9348a10f38fd9b52f4a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9852 H2NOS+ 1 63.9852 0.83
65.0386 C5H5+ 1 65.0386 -0.2
67.0541 C5H7+ 1 67.0542 -1.69
94.0652 C6H8N+ 2 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.27
115.0542 C9H7+ 2 115.0542 -0.27
122.06 C7H8NO+ 1 122.06 -0.19
128.0621 C10H8+ 2 128.0621 0.45
129.0698 C10H9+ 2 129.0699 -0.36
139.0541 C11H7+ 2 139.0542 -0.92
141.0699 C11H9+ 2 141.0699 0.22
151.0545 C12H7+ 2 151.0542 1.82
152.0621 C12H8+ 2 152.0621 0.23
153.0699 C12H9+ 2 153.0699 0.15
155.0855 C12H11+ 2 155.0855 -0.11
156.057 C11H8O+ 2 156.057 0.17
156.0807 C11H10N+ 2 156.0808 -0.26
164.0622 C13H8+ 2 164.0621 0.9
165.07 C13H9+ 2 165.0699 0.63
166.0777 C13H10+ 2 166.0777 0.28
167.073 C12H9N+ 2 167.073 0.41
167.0856 C13H11+ 2 167.0855 0.57
168.057 C12H8O+ 2 168.057 0.18
169.0648 C12H9O+ 2 169.0648 0.29
170.0726 C12H10O+ 2 170.0726 -0.14
176.0621 C14H8+ 2 176.0621 0.42
179.0492 C13H7O+ 3 179.0491 0.52
180.057 C13H8O+ 3 180.057 0.2
181.0648 C13H9O+ 2 181.0648 -0.21
182.0727 C13H10O+ 3 182.0726 0.4
183.0442 C12H7O2+ 1 183.0441 0.96
183.0678 C12H9NO+ 1 183.0679 -0.4
183.0805 C13H11O+ 3 183.0804 0.42
184.0344 C12H8S+ 2 184.0341 1.54
184.052 C12H8O2+ 1 184.0519 0.4
184.0758 C12H10NO+ 1 184.0757 0.62
193.065 C14H9O+ 3 193.0648 1
194.0728 C14H10O+ 3 194.0726 0.78
195.0805 C14H11O+ 3 195.0804 0.49
196.0522 C13H8O2+ 1 196.0519 1.73
196.0758 C13H10NO+ 1 196.0757 0.37
197.0598 C13H9O2+ 1 197.0597 0.43
198.0676 C13H10O2+ 1 198.0675 0.3
198.0914 C13H12NO+ 1 198.0913 0.11
208.0883 C15H12O+ 3 208.0883 0.12
209.0836 C14H11NO+ 1 209.0835 0.53
209.0958 C15H13O+ 3 209.0961 -1.31
210.0676 C14H10O2+ 1 210.0675 0.21
210.0915 C14H12NO+ 1 210.0913 0.7
211.0754 C14H11O2+ 1 211.0754 0.31
212.0468 C13H8O3+ 3 212.0468 -0.05
214.0521 C15H6N2+ 3 214.0525 -2.1
225.0368 C14H9OS+ 3 225.0369 -0.22
225.0546 C14H9O3+ 4 225.0546 0
226.0458 C11H14OS2+ 3 226.0481 -9.91
226.0624 C14H10O3+ 3 226.0624 -0.24
227.0525 C14H11OS+ 4 227.0525 -0.1
228.0239 C13H8O2S+ 2 228.024 -0.43
241.0681 C15H13OS+ 3 241.0682 -0.08
242.04 C14H10O2S+ 2 242.0396 1.56
243.0474 C14H11O2S+ 3 243.0474 -0.19
244.0189 C13H8O3S+ 4 244.0189 -0.06
257.0267 C14H9O3S+ 4 257.0267 0.15
258.0346 C14H10O3S+ 4 258.0345 0.23
259.0429 C14H11O3S+ 3 259.0423 2.31
260.0376 C13H10NO3S+ 4 260.0376 0.16
261.0451 C13H11NO3S+ 4 261.0454 -1.28
272.0498 C15H12O3S+ 2 272.0502 -1.21
273.0457 C14H11NO3S+ 4 273.0454 1
274.0532 C14H12NO3S+ 4 274.0532 -0.15
291.0018 C13H9NO3S2+ 3 291.0018 -0.2
292.0101 C13H10NO3S2+ 3 292.0097 1.44
305.0177 C14H11NO3S2+ 3 305.0175 0.8
306.0254 C14H12NO3S2+ 3 306.0253 0.17
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
63.9852 7922.5 2
65.0386 6677.8 2
67.0541 9770.5 2
94.0652 13581.4 4
95.0492 10616.7 3
115.0542 34299.3 10
122.06 5648.3 1
128.0621 18609.9 5
129.0698 10546.3 3
139.0541 16022.9 4
141.0699 156147.5 47
151.0545 4273.2 1
152.0621 624601.1 188
153.0699 32063.2 9
155.0855 22187.4 6
156.057 33930.5 10
156.0807 26881.8 8
164.0622 5364 1
165.07 1031779.6 310
166.0777 308696.5 93
167.073 12694.6 3
167.0856 45543.1 13
168.057 351805.8 106
169.0648 175656 52
170.0726 21866.3 6
176.0621 12753.1 3
179.0492 323265.1 97
180.057 1399008 421
181.0648 88355.3 26
182.0727 230143.1 69
183.0442 54915.5 16
183.0678 25657.2 7
183.0805 63955.1 19
184.0344 11574.4 3
184.052 166954.2 50
184.0758 106183.2 31
193.065 321281.8 96
194.0728 1803600.2 543
195.0805 1542557.8 464
196.0522 14730.2 4
196.0758 131095.6 39
197.0598 461686.5 139
198.0676 152826.8 46
198.0914 68277.2 20
208.0883 7444.1 2
209.0836 17118.3 5
209.0958 5639.1 1
210.0676 28472.2 8
210.0915 80358.3 24
211.0754 282257.8 85
212.0468 3315318.5 999
214.0521 17691.3 5
225.0368 42584.1 12
225.0546 26369.7 7
226.0458 200030 60
226.0624 3282964.8 989
227.0525 82947 24
228.0239 10601.7 3
241.0681 90521.5 27
242.04 22387.3 6
243.0474 5239.8 1
244.0189 29928.2 9
257.0267 19892.1 5
258.0346 109069.1 32
259.0429 3858.7 1
260.0376 1368154.2 412
261.0451 5826.5 1
272.0498 6552.9 1
273.0457 5228.7 1
274.0532 1109023.4 334
291.0018 5915.9 1
292.0101 15152.7 4
305.0177 7773.4 2
306.0254 44938 13
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