ACCESSION: MSBNK-LCSB-LU105904
RECORD_TITLE: UK-416244; 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 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 7232
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7230
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.853 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15947306.25
MS$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$SPLASH: splash10-03k9-0190000000-cd56c90422dab6b4d60d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.06 C7H8NO+ 1 122.06 -0.44
137.0417 C8H9S+ 2 137.0419 -1.63
148.0338 C9H8S+ 2 148.0341 -2.02
152.0623 C12H8+ 2 152.0621 1.33
165.0696 C13H9+ 2 165.0699 -1.68
168.057 C12H8O+ 2 168.057 0.27
169.0646 C12H9O+ 2 169.0648 -1.43
180.0566 C5H12N2O3S+ 2 180.0563 1.36
181.0646 C13H9O+ 2 181.0648 -0.88
182.0728 C13H10O+ 3 182.0726 0.74
184.076 C12H10NO+ 1 184.0757 1.53
186.0218 C7H8NO3S+ 2 186.0219 -0.73
193.0646 C14H9O+ 2 193.0648 -1.21
194.0726 C14H10O+ 3 194.0726 -0.32
195.0804 C14H11O+ 3 195.0804 -0.37
196.0758 C13H10NO+ 1 196.0757 0.69
197.0596 C13H9O2+ 1 197.0597 -0.35
198.0678 C13H10O2+ 1 198.0675 1.22
198.091 C13H12NO+ 1 198.0913 -1.81
199.0576 C13H11S+ 2 199.0576 -0.15
209.0958 C15H13O+ 3 209.0961 -1.31
210.0914 C14H12NO+ 1 210.0913 0.12
211.0753 C14H11O2+ 1 211.0754 -0.41
212.0297 C13H8OS+ 3 212.029 2.95
212.0466 C13H8O3+ 3 212.0468 -0.85
226.0623 C14H10O3+ 3 226.0624 -0.78
227.0523 C14H11OS+ 3 227.0525 -0.97
241.068 C15H13OS+ 3 241.0682 -0.78
242.0393 C14H10O2S+ 2 242.0396 -1.16
242.0758 C15H14OS+ 3 242.076 -0.94
258.0345 C14H10O3S+ 4 258.0345 -0.25
258.0578 C14H12NO2S+ 3 258.0583 -1.93
259.0294 C13H9NO3S+ 4 259.0298 -1.33
259.0425 C14H11O3S+ 4 259.0423 0.54
260.0374 C13H10NO3S+ 4 260.0376 -0.78
273.0449 C14H11NO3S+ 4 273.0454 -2.02
274.053 C14H12NO3S+ 4 274.0532 -1.04
275.0607 C14H13NO3S+ 4 275.0611 -1.3
292.0093 C13H10NO3S2+ 3 292.0097 -1.38
304.0892 C15H16N2O3S+ 2 304.0876 5.22
305.0168 C14H11NO3S2+ 3 305.0175 -2.1
306.025 C14H12NO3S2+ 3 306.0253 -1.03
307.033 C14H13NO3S2+ 3 307.0331 -0.57
320.0409 C15H14NO3S2+ 1 320.041 -0.25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
122.06 19957.8 2
137.0417 10232.6 1
148.0338 9667.6 1
152.0623 8810.1 1
165.0696 18757.1 2
168.057 8739.9 1
169.0646 12764.8 1
180.0566 102937.8 13
181.0646 38141.9 4
182.0728 13332.3 1
184.076 17818.9 2
186.0218 43496.6 5
193.0646 21516.4 2
194.0726 475200.4 60
195.0804 2066893.2 261
196.0758 16389.9 2
197.0596 61888.7 7
198.0678 15047.6 1
198.091 10591.9 1
199.0576 8330 1
209.0958 10203.5 1
210.0914 14459.8 1
211.0753 47092.3 5
212.0297 14587.1 1
212.0466 155585.2 19
226.0623 948496.9 119
227.0523 405389.5 51
241.068 513343.3 64
242.0393 25894.6 3
242.0758 48966.8 6
258.0345 31448.6 3
258.0578 23301.7 2
259.0294 10226.5 1
259.0425 59690.6 7
260.0374 7903674.5 999
273.0449 14515.5 1
274.053 5752065 727
275.0607 103260 13
292.0093 45390.4 5
304.0892 8320.9 1
305.0168 40031.7 5
306.025 149084.8 18
307.033 27635.4 3
320.0409 33140.4 4
//
