ACCESSION: MSBNK-Eawag-EQ314554
RECORD_TITLE: Torsemide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-01ot-2950000000-359d6835f9bf703a0701
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.41
60.9753 CHOS- 1 60.9754 -0.32
61.9707 NOS- 1 61.9706 0.84
63.9624 O2S- 1 63.9624 -0.29
65.0146 C3HN2- 1 65.0145 1.51
67.0301 C3H3N2- 1 67.0302 -0.47
77.9655 NO2S- 1 77.9655 0.09
78.9734 HNO2S- 1 78.9733 0.28
79.9574 O3S- 1 79.9574 0.33
79.9811 H2NO2S- 1 79.9812 -0.29
91.0302 C5H3N2- 1 91.0302 0.2
92.038 C5H4N2- 1 92.038 0.25
93.0458 C5H5N2- 1 93.0458 0.2
94.0298 C5H4NO- 1 94.0298 -0.5
95.0252 C4H3N2O- 1 95.0251 0.88
105.0584 C7H7N- 1 105.0584 0.5
106.0664 C7H8N- 1 106.0662 1.58
107.0492 C5H5N3- 1 107.0489 2.66
108.0329 C5H4N2O- 1 108.0329 0.36
109.0408 C5H5N2O- 1 109.0407 0.31
120.9992 C6H3NS- 1 120.9992 0.34
123.0022 C5H3N2S- 1 123.0022 -0.27
124.0101 C5H4N2S- 1 124.0101 0.26
124.994 C5H3NOS- 1 124.9941 -0.35
125.0179 C5H5N2S- 1 125.0179 -0.1
131.0488 C7H5N3- 1 131.0489 -0.5
131.0615 C8H7N2- 2 131.0615 -0.17
132.0566 C7H6N3- 1 132.0567 -0.69
135.0023 C6H3N2S- 1 135.0022 0.35
149.0052 C6H3N3S- 1 149.0053 -0.65
149.0179 C7H5N2S- 1 149.0179 -0.15
150.013 C6H4N3S- 1 150.0131 -0.68
150.9972 C6H3N2OS- 1 150.9972 0.08
152.9999 C5H3N3OS- 1 153.0002 -1.9
154.0662 C11H8N- 3 154.0662 0.11
154.9921 C5H3N2O2S- 1 154.9921 -0.01
155.0615 C10H7N2- 3 155.0615 -0.08
156 C5H4N2O2S- 2 155.9999 0.34
165.0003 C6H3N3OS- 1 165.0002 0.36
167.0616 C11H7N2- 3 167.0615 1.07
169.0203 C7H7NO2S- 1 169.0203 -0.05
169.0649 C10H7N3- 2 169.0645 1.86
169.0771 C11H9N2- 3 169.0771 -0.13
170.0725 C10H8N3- 2 170.0724 0.76
175.0337 C9H7N2S- 1 175.0335 0.84
180.069 C12H8N2- 2 180.0693 -1.7
181.0647 C11H7N3- 2 181.0645 0.63
181.0771 C4H13N4O2S- 3 181.0765 3.7
182.0724 C11H8N3- 2 182.0724 0.27
183.0926 C4H15N4O2S- 3 183.0921 2.84
184.0878 C11H10N3- 2 184.088 -1.04
189.0491 C10H9N2S- 1 189.0492 -0.44
192.0571 C6H12N2O3S- 3 192.0574 -1.42
194.0724 C12H8N3- 2 194.0724 0.05
195.0802 C12H9N3- 2 195.0802 -0.24
196.088 C12H10N3- 2 196.088 -0.31
198.1036 C12H12N3- 2 198.1037 -0.46
199.0334 C11H7N2S- 1 199.0335 -0.77
199.0877 C12H11N2O- 2 199.0877 0.22
200.029 C10H6N3S- 1 200.0288 1.24
200.0417 C11H8N2S- 1 200.0414 1.61
210.0672 C12H8N3O- 1 210.0673 -0.36
211.021 C11H5N3S- 1 211.021 0.35
216.0598 C11H10N3S- 1 216.0601 -1.54
224.0285 C12H6N3S- 1 224.0288 -1.48
225.0366 C12H7N3S- 1 225.0366 -0.3
226.0444 C12H8N3S- 1 226.0444 -0.19
227.0523 C12H9N3S- 1 227.0523 0.06
228.0776 C12H10N3O2- 1 228.0779 -1.14
242.0394 C12H8N3OS- 1 242.0394 -0.03
243.047 C12H9N3OS- 1 243.0472 -0.87
244.0549 C12H10N3OS- 1 244.055 -0.35
262.0655 C12H12N3O2S- 1 262.0656 -0.12
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
57.9757 319939.9 15
60.9753 1314680.7 64
61.9707 96560 4
63.9624 240209.7 11
65.0146 34821.7 1
67.0301 25092.7 1
77.9655 2976100.2 145
78.9734 130732.2 6
79.9574 133841.6 6
79.9811 112962.4 5
91.0302 353517.5 17
92.038 3025241.3 148
93.0458 1485031 72
94.0298 120216.1 5
95.0252 144267.2 7
105.0584 841337.4 41
106.0664 54500 2
107.0492 133989.2 6
108.0329 6172219.5 302
109.0408 118103.2 5
120.9992 115751.2 5
123.0022 210404.3 10
124.0101 54720.6 2
124.994 23536.8 1
125.0179 100135.6 4
131.0488 20630.7 1
131.0615 52628.2 2
132.0566 41042.3 2
135.0023 295463 14
149.0052 98763.6 4
149.0179 130938.5 6
150.013 179004.3 8
150.9972 1147413.4 56
152.9999 63832.8 3
154.0662 22148.6 1
154.9921 246987.9 12
155.0615 112704.9 5
156 2691804.2 131
165.0003 45371.4 2
167.0616 28678.9 1
169.0203 202228.2 9
169.0649 54209.6 2
169.0771 98521.3 4
170.0725 52631.7 2
175.0337 38058.6 1
180.069 31898.5 1
181.0647 1756196.4 85
181.0771 1630245.1 79
182.0724 605935.4 29
183.0926 1917112.4 93
184.0878 45441.8 2
189.0491 29263.8 1
192.0571 102361.3 5
194.0724 1132937.4 55
195.0802 10077183.8 493
196.088 9833549.5 481
198.1036 3415648.1 167
199.0334 255987.7 12
199.0877 267013 13
200.029 114084.8 5
200.0417 27632.5 1
210.0672 779080.4 38
211.021 41962.9 2
216.0598 111982.7 5
224.0285 221748.3 10
225.0366 136031.4 6
226.0444 1723616.5 84
227.0523 466275.5 22
228.0776 94162.9 4
242.0394 22777.1 1
243.047 455429.2 22
244.0549 1343952.2 65
262.0655 20409624 999
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