ACCESSION: MSBNK-Eawag-EQ314555
RECORD_TITLE: Torsemide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3145
CH$NAME: Torsemide
CH$NAME: SMR000466313
CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N4O3S
CH$EXACT_MASS: 348.12561
CH$SMILES: O=S(=O)(c2c(Nc1cc(ccc1)C)ccnc2)NC(=O)NC(C)C
CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
CH$LINK: CAS
56211-40-6
CH$LINK: KEGG
D00382
CH$LINK: PUBCHEM
CID:41781
CH$LINK: INCHIKEY
NGBFQHCMQULJNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38123
CH$LINK: COMPTOX
DTXSID2023690
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 347.1184
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000t-3910000000-a5ec65a6dbedfe7a30d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.26
57.9757 CNS- 1 57.9757 -0.41
60.9753 CHOS- 1 60.9754 -0.64
61.9706 NOS- 1 61.9706 -0.46
63.9624 O2S- 1 63.9624 -0.45
65.0145 C3HN2- 1 65.0145 -0.18
66.0349 C4H4N- 1 66.0349 0.11
67.0302 C3H3N2- 1 67.0302 -0.17
68.0142 C3H2NO- 1 68.0142 0.78
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 -0.23
79.9574 O3S- 1 79.9574 -0.04
79.9812 H2NO2S- 1 79.9812 0.21
90.035 C6H4N- 1 90.0349 1.3
91.0302 C5H3N2- 1 91.0302 0.09
92.038 C5H4N2- 1 92.038 0.14
93.0459 C5H5N2- 1 93.0458 0.3
93.9604 NO3S- 1 93.9604 0.13
94.0299 C5H4NO- 1 94.0298 0.35
95.0251 C4H3N2O- 1 95.0251 0.25
96.9992 C4H3NS- 1 96.9992 0.63
105.0584 C7H7N- 1 105.0584 0.4
106.0663 C7H8N- 1 106.0662 0.35
107.0489 C5H5N3- 1 107.0489 0.23
108.0329 C5H4N2O- 1 108.0329 0.36
109.0407 C5H5N2O- 1 109.0407 -0.15
117.0457 C7H5N2- 1 117.0458 -0.95
118.0412 C6H4N3- 1 118.0411 0.84
120.9993 C6H3NS- 1 120.9992 0.92
123.0023 C5H3N2S- 1 123.0022 0.79
124.0101 C5H4N2S- 1 124.0101 0.66
124.9942 C5H3NOS- 1 124.9941 1.01
125.0179 C5H5N2S- 1 125.0179 0.3
130.0662 C9H8N- 1 130.0662 0.13
131.0489 C7H5N3- 1 131.0489 -0.12
132.0567 C7H6N3- 1 132.0567 -0.31
135.0024 C6H3N2S- 1 135.0022 0.94
149.0052 C6H3N3S- 1 149.0053 -0.72
149.0179 C7H5N2S- 1 149.0179 -0.09
150.0132 C6H4N3S- 1 150.0131 0.52
150.9972 C6H3N2OS- 1 150.9972 0.02
153.0002 C5H3N3OS- 1 153.0002 -0.27
154.0661 C11H8N- 2 154.0662 -0.86
154.992 C5H3N2O2S- 1 154.9921 -0.72
155.0614 C10H7N2- 2 155.0615 -0.72
156 C5H4N2O2S- 2 155.9999 0.4
165.0003 C6H3N3OS- 1 165.0002 0.23
167.0616 C11H7N2- 3 167.0615 0.47
168.0568 C10H6N3- 2 168.0567 0.41
169.02 C7H7NO2S- 1 169.0203 -1.47
169.0646 C10H7N3- 2 169.0645 0.08
169.0772 C11H9N2- 3 169.0771 0.28
170.0724 C10H8N3- 2 170.0724 -0.12
175.0335 C9H7N2S- 1 175.0335 -0.24
180.0566 C11H6N3- 2 180.0567 -0.84
180.0692 C12H8N2- 3 180.0693 -0.43
181.0649 C5H13N2O3S- 2 181.0652 -1.81
181.0771 C4H13N4O2S- 3 181.0765 3.48
182.0724 C11H8N3- 2 182.0724 -0.06
183.0926 C4H15N4O2S- 3 183.0921 2.73
189.049 C10H9N2S- 1 189.0492 -1.07
192.0569 C12H6N3- 2 192.0567 0.83
193.0648 C12H7N3- 2 193.0645 1.52
194.0723 C12H8N3- 2 194.0724 -0.16
195.0801 C12H9N3- 2 195.0802 -0.34
196.0879 C12H10N3- 2 196.088 -0.57
197.0721 C12H9N2O- 2 197.072 0.47
198.1036 C12H12N3- 2 198.1037 -0.46
199.0334 C11H7N2S- 1 199.0335 -0.77
199.0875 C12H11N2O- 2 199.0877 -0.89
200.0289 C10H6N3S- 1 200.0288 0.34
200.0414 C11H8N2S- 1 200.0414 0.21
210.0672 C12H8N3O- 1 210.0673 -0.55
211.0209 C11H5N3S- 1 211.021 -0.41
224.029 C12H6N3S- 1 224.0288 0.75
225.0368 C12H7N3S- 1 225.0366 0.86
226.0444 C12H8N3S- 1 226.0444 -0.41
227.0524 C12H9N3S- 1 227.0523 0.54
228.0775 C12H10N3O2- 1 228.0779 -1.4
242.0397 C12H8N3OS- 2 242.0394 1.63
243.0472 C12H9N3OS- 1 243.0472 0.24
244.0547 C12H10N3OS- 1 244.055 -1.38
262.0655 C12H12N3O2S- 1 262.0656 -0.16
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
56.9804 46942.5 5
57.9757 925456.5 109
60.9753 1115524.7 132
61.9706 265465.8 31
63.9624 377300.3 44
65.0145 201697.1 23
66.0349 39606.7 4
67.0302 25843.6 3
68.0142 26500 3
77.9655 5973493 709
78.9733 672576.6 79
79.9574 50005.8 5
79.9812 210658.2 25
90.035 25844.2 3
91.0302 978832.4 116
92.038 3892579.2 462
93.0459 1215177.6 144
93.9604 27491.6 3
94.0299 166319 19
95.0251 124278.6 14
96.9992 93123.7 11
105.0584 1069442 127
106.0663 128383.1 15
107.0489 417136.8 49
108.0329 5763248.2 684
109.0407 115090.3 13
117.0457 21485.6 2
118.0412 40859.7 4
120.9993 111076.1 13
123.0023 211545.5 25
124.0101 200234.2 23
124.9942 39070.7 4
125.0179 165291.5 19
130.0662 53143 6
131.0489 148706 17
132.0567 103165.5 12
135.0024 268722.3 31
149.0052 155588.3 18
149.0179 81735.4 9
150.0132 133708.5 15
150.9972 941389.3 111
153.0002 130960 15
154.0661 43482.5 5
154.992 229351.2 27
155.0614 245362.4 29
156 838567.3 99
165.0003 27275.7 3
167.0616 84703.4 10
168.0568 51640.6 6
169.02 52535.8 6
169.0646 108434.9 12
169.0772 165325.8 19
170.0724 154920.5 18
175.0335 27422.8 3
180.0566 27946 3
180.0692 119288.7 14
181.0649 1740274.9 206
181.0771 4591768.7 545
182.0724 622088.9 73
183.0926 3051048.9 362
189.049 28344 3
192.0569 258854.6 30
193.0648 29533.4 3
194.0723 917271.6 108
195.0801 8409251.5 999
196.0879 4825691.6 573
197.0721 52758.7 6
198.1036 2070389.8 245
199.0334 427614 50
199.0875 251629.6 29
200.0289 162569.8 19
200.0414 89866.8 10
210.0672 499315.8 59
211.0209 32733.6 3
224.029 187177.9 22
225.0368 200360.6 23
226.0444 980788.8 116
227.0524 258941.4 30
228.0775 26575.6 3
242.0397 46872 5
243.0472 354291.5 42
244.0547 301309.6 35
262.0655 2338771.1 277
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