ACCESSION: MSBNK-Eawag-EQ314556
RECORD_TITLE: Torsemide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0564-6900000000-051171526b146f5d076c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.43
57.9757 CNS- 1 57.9757 -0.41
60.9753 CHOS- 1 60.9754 -0.15
61.9706 NOS- 1 61.9706 0.19
63.9624 O2S- 1 63.9624 -0.14
65.0145 C3HN2- 1 65.0145 -0.49
66.0349 C4H4N- 1 66.0349 0.11
67.0302 C3H3N2- 1 67.0302 0.27
68.0141 C3H2NO- 1 68.0142 -0.69
77.9655 NO2S- 1 77.9655 -0.04
78.9734 HNO2S- 1 78.9733 0.15
79.9812 H2NO2S- 1 79.9812 -0.16
90.0349 C6H4N- 1 90.0349 0.08
91.0302 C5H3N2- 1 91.0302 0.2
92.038 C5H4N2- 1 92.038 0.14
93.0458 C5H5N2- 1 93.0458 0.09
93.9604 NO3S- 1 93.9604 -0.4
94.0298 C5H4NO- 1 94.0298 -0.4
95.0251 C4H3N2O- 1 95.0251 0.67
96.9992 C4H3NS- 1 96.9992 0.43
105.0584 C7H7N- 1 105.0584 0.21
106.0663 C7H8N- 1 106.0662 1.01
107.0489 C5H5N3- 1 107.0489 -0.05
108.0329 C5H4N2O- 1 108.0329 0.36
109.0409 C5H5N2O- 1 109.0407 1.23
117.0458 C7H5N2- 1 117.0458 -0.1
118.0413 C6H4N3- 2 118.0411 2.03
120.9992 C6H3NS- 1 120.9992 0.26
123.0023 C5H3N2S- 1 123.0022 0.38
124.01 C5H4N2S- 1 124.0101 -0.87
124.9943 C5H3NOS- 1 124.9941 1.65
125.0178 C5H5N2S- 1 125.0179 -0.5
130.0658 C9H8N- 2 130.0662 -3.1
131.049 C7H5N3- 2 131.0489 0.49
131.0617 C8H7N2- 2 131.0615 1.74
132.0567 C7H6N3- 1 132.0567 -0.16
135.0026 C6H3N2S- 1 135.0022 2.35
149.0053 C6H3N3S- 1 149.0053 0.09
149.0177 C7H5N2S- 1 149.0179 -1.49
150.013 C6H4N3S- 1 150.0131 -0.61
150.9971 C6H3N2OS- 1 150.9972 -0.71
153.0004 C5H3N3OS- 1 153.0002 1.3
154.0665 C11H8N- 2 154.0662 1.54
154.992 C5H3N2O2S- 1 154.9921 -0.66
155.0614 C10H7N2- 3 155.0615 -0.27
156 C5H4N2O2S- 2 155.9999 0.6
167.0613 C11H7N2- 2 167.0615 -1.03
168.0567 C10H6N3- 2 168.0567 0.11
169.0646 C10H7N3- 2 169.0645 0.08
169.0771 C11H9N2- 3 169.0771 0.11
170.0722 C10H8N3- 2 170.0724 -0.89
180.0569 C11H6N3- 2 180.0567 0.94
180.0693 C12H8N2- 3 180.0693 0.13
181.0653 C5H13N2O3S- 3 181.0652 0.4
181.0771 C4H13N4O2S- 3 181.0765 3.64
182.0724 C11H8N3- 2 182.0724 0.22
183.0926 C4H15N4O2S- 3 183.0921 2.78
192.0567 C12H6N3- 2 192.0567 -0.21
193.0644 C12H7N3- 2 193.0645 -0.86
194.0723 C12H8N3- 2 194.0724 -0.16
195.0801 C12H9N3- 2 195.0802 -0.54
196.0879 C12H10N3- 2 196.088 -0.51
197.0718 C12H9N2O- 2 197.072 -1.2
198.1035 C12H12N3- 2 198.1037 -0.91
199.0333 C11H7N2S- 1 199.0335 -1.02
199.0878 C12H11N2O- 2 199.0877 0.57
200.0289 C10H6N3S- 1 200.0288 0.69
210.0674 C12H8N3O- 1 210.0673 0.45
224.0286 C12H6N3S- 1 224.0288 -0.63
225.0362 C12H7N3S- 1 225.0366 -1.72
226.0444 C12H8N3S- 1 226.0444 -0.27
227.0523 C12H9N3S- 1 227.0523 0.06
242.0388 C12H8N3OS- 1 242.0394 -2.13
243.0472 C12H9N3OS- 1 243.0472 0.12
262.0658 C12H12N3O2S- 2 262.0656 0.8
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
56.9804 50661.2 6
57.9757 1004895.1 128
60.9753 608307 77
61.9706 498553.5 63
63.9624 642726.9 82
65.0145 337735.7 43
66.0349 42308.6 5
67.0302 47541.3 6
68.0141 32836 4
77.9655 7807667.8 999
78.9734 989729.3 126
79.9812 264413.8 33
90.0349 27664.5 3
91.0302 1594972.2 204
92.038 2668949 341
93.0458 1717181.1 219
93.9604 40527.6 5
94.0298 116757.8 14
95.0251 104748.6 13
96.9992 88044.3 11
105.0332 203322.6817 26
105.0584 596905.2 76
106.0663 198991.8 25
107.0489 670048.4 85
108.0329 3625861.8 463
109.0409 176451.1 22
117.0458 22802.3 2
118.0413 93454.5 11
120.9992 93068.1 11
123.0023 130870 16
124.01 160985.6 20
124.9943 33624.3 4
125.0178 96647.3 12
130.0658 24189.1 3
131.049 274047.3 35
131.0617 27445 3
132.0567 165389.4 21
135.0026 174933.7 22
149.0053 189580.9 24
149.0177 103045.2 13
150.013 106175 13
150.9971 377209.2 48
153.0004 159030.9 20
154.0665 35882.7 4
154.992 88892.1 11
155.0614 268808 34
156 118493.4 15
156.082 120224.6615 15
167.0613 113740.6 14
168.0567 61501.1 7
169.0646 44988.4 5
169.0771 133815.8 17
170.0722 39520.6 5
180.0569 34148.8 4
180.0693 424476.5 54
181.0653 847488.2 108
181.0771 6816880.7 872
182.0724 479783.1 61
183.0926 2348287.9 300
192.0567 298136.5 38
193.0644 23630.1 3
194.0723 690588.2 88
195.0801 3822374.2 489
196.0879 1261996.7 161
197.0718 37011.2 4
198.1035 453611.5 58
199.0333 161120 20
199.0878 121946.6 15
200.0289 135746.7 17
210.0674 156368.6 20
224.0286 135211.1 17
225.0362 82594.8 10
226.0444 658692.5 84
227.0523 50342.6 6
242.0388 39922.9 5
243.0472 86874.7 11
262.0658 161324.9 20
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