ACCESSION: MSBNK-Eawag-EQ314505
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 POSITIVE
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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 349.1332
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
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: splash10-00lr-0910000000-81aa8c9ff5d9a3cd3c10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0417 C4H5N+ 1 67.0417 0.29
70.9949 C3H3S+ 1 70.995 -0.81
79.0417 C5H5N+ 1 79.0417 -0.01
81.0447 C4H5N2+ 1 81.0447 -0.06
83.0492 C5H7O+ 1 83.0491 0.71
91.0542 C7H7+ 1 91.0542 -0.4
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 0.32
94.0651 C6H8N+ 1 94.0651 -0.38
95.0492 C6H7O+ 1 95.0491 0.62
98.0059 C4H4NS+ 1 98.0059 0.44
107.0492 C7H7O+ 1 107.0491 0.64
110.06 C6H8NO+ 1 110.06 -0.09
114.0464 C9H6+ 1 114.0464 -0.1
115.0542 C9H7+ 1 115.0542 -0.06
116.0496 C8H6N+ 1 116.0495 0.99
117.0574 C8H7N+ 1 117.0573 0.51
122.06 C7H8NO+ 1 122.06 0
125.0168 C5H5N2S+ 1 125.0168 0.28
126.0009 C5H4NOS+ 1 126.0008 0.78
126.0247 C5H6N2S+ 1 126.0246 0.63
127.0088 C5H5NOS+ 1 127.0086 0.97
127.0325 C5H7N2S+ 1 127.0324 0.66
128.0163 C5H6NOS+ 1 128.0165 -0.95
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 0.41
137.0168 C6H5N2S+ 1 137.0168 0.25
140.0496 C10H6N+ 2 140.0495 0.6
141.0572 C10H7N+ 2 141.0573 -0.57
142.0527 C9H6N2+ 2 142.0525 0.78
143.0735 C4H15O3S+ 2 143.0736 -0.78
144.0808 C10H10N+ 2 144.0808 0.31
150.0252 C7H6N2S+ 1 150.0246 3.66
150.0375 C8H8NS+ 1 150.0372 2.29
153.012 C6H5N2OS+ 1 153.0117 1.63
154.0653 C11H8N+ 2 154.0651 1.2
155.0604 C10H7N2+ 3 155.0604 0.03
155.0732 C11H9N+ 2 155.073 1.48
156.068 C10H8N2+ 2 156.0682 -1.22
156.0809 C11H10N+ 3 156.0808 0.67
157.0762 C10H9N2+ 3 157.076 0.8
158.0601 C10H8NO+ 2 158.06 0.57
158.0841 C10H10N2+ 2 158.0838 1.71
166.0524 C11H6N2+ 2 166.0525 -1.14
166.0652 C12H8N+ 3 166.0651 0.27
167.0605 C11H7N2+ 3 167.0604 0.63
167.0728 C12H9N+ 3 167.073 -0.72
168.0683 C3H12N4O2S+ 3 168.0675 4.36
169.0761 C11H9N2+ 3 169.076 0.27
171.0918 C11H11N2+ 3 171.0917 0.62
174.0372 C10H8NS+ 1 174.0372 -0.21
174.0914 C11H12NO+ 2 174.0913 0.28
175.0327 C9H7N2S+ 1 175.0324 1.62
176.0403 C9H8N2S+ 1 176.0403 0.17
177.0484 C9H9N2S+ 1 177.0481 1.94
181.0762 C12H9N2+ 3 181.076 0.86
182.0841 C12H10N2+ 3 182.0838 1.21
183.0918 C4H15N4O2S+ 3 183.091 4.13
184.0631 C11H8N2O+ 2 184.0631 -0.08
185.071 C11H9N2O+ 2 185.0709 0.17
186.0789 C11H10N2O+ 2 186.0788 0.73
187.0325 C10H7N2S+ 1 187.0324 0.4
187.0864 C11H11N2O+ 2 187.0866 -0.96
191.0638 C10H11N2S+ 1 191.0637 0.44
192.048 C10H10NOS+ 1 192.0478 1.45
197.0714 C12H9N2O+ 1 197.0709 2.24
198.0788 C12H10N2O+ 2 198.0788 0.28
199.0867 C12H11N2O+ 2 199.0866 0.61
200.0407 C11H8N2S+ 1 200.0403 2.15
200.0575 C11H8N2O2+ 1 200.058 -2.84
201.0481 C11H9N2S+ 1 201.0481 0.07
202.0321 C11H8NOS+ 1 202.0321 -0.06
202.0561 C11H10N2S+ 1 202.0559 0.79
204.0351 C10H8N2OS+ 1 204.0352 -0.52
205.0435 C10H9N2OS+ 1 205.043 2.58
214.0738 C12H10N2O2+ 1 214.0737 0.71
218.0509 C11H10N2OS+ 1 218.0508 0.48
219.0589 C11H11N2OS+ 1 219.0587 1
228.0594 C12H10N3S+ 2 228.059 2
229.0432 C12H9N2OS+ 1 229.043 0.7
230.0511 C12H10N2OS+ 1 230.0508 1.02
232.0303 C11H8N2O2S+ 1 232.0301 0.99
247.0538 C12H11N2O2S+ 1 247.0536 1.03
264.0804 C12H14N3O2S+ 2 264.0801 0.89
290.0596 C13H12N3O3S+ 1 290.0594 0.83
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
67.0417 8548122.7 27
70.9949 323466 1
79.0417 1065803.8 3
81.0447 4026654 13
83.0492 1776829.5 5
91.0542 1552939.6 5
92.0495 469180.4 1
93.0573 533437.9 1
94.0651 3281040.3 10
95.0492 469396.2 1
98.0059 6816933.4 22
107.0492 344370.8 1
110.06 917627.7 2
114.0464 309130.2 1
115.0542 1700191.6 5
116.0496 1016617.5 3
117.0574 1353416.7 4
122.06 8794980.6 28
125.0168 57446174.3 186
126.0009 2356769 7
126.0247 2965474.9 9
127.0088 1253338.5 4
127.0325 1244692.8 4
128.0163 1795568.2 5
128.0621 3239131.4 10
129.0699 12455821.8 40
137.0168 12726976.1 41
140.0496 2413864.2 7
141.0572 4118176.3 13
142.0527 528891.4 1
143.0735 487698.1 1
144.0808 1156020.7 3
150.0252 445169.9 1
150.0375 928876.4 3
153.012 3337339.5 10
154.0653 2768360.8 8
155.0604 1680730.1 5
155.0732 1309490.4 4
156.068 2111624.1 6
156.0809 10155146.8 32
157.0762 514219.8 1
158.0601 1041705.2 3
158.0841 478458.3 1
166.0524 477924.9 1
166.0652 482629.1 1
167.0605 3261976.5 10
167.0728 379731.8 1
168.0683 308264029.3 999
169.0761 7547829.5 24
171.0918 3278441.1 10
174.0372 852605.7 2
174.0914 1442848.9 4
175.0327 2756011.7 8
176.0403 4607314.1 14
177.0484 1154450.9 3
181.0762 22914441.5 74
182.0841 89559378.5 290
183.0918 299274878 969
184.0631 2713894.4 8
185.071 7066088.5 22
186.0789 1324729.8 4
187.0325 390507.3 1
187.0864 325192.7 1
191.0638 15701576.7 50
192.048 335397.9 1
197.0714 3079947.6 9
198.0788 24038866.3 77
199.0867 25602071.6 82
200.0407 1297699.6 4
200.0575 856675.5 2
201.0481 15856138.8 51
202.0321 850461.7 2
202.0561 2654469.7 8
204.0351 1104690.4 3
205.0435 845109.1 2
214.0738 1463240 4
218.0509 322961.1 1
219.0589 13760341.2 44
228.0594 353447.1 1
229.0432 6395118.9 20
230.0511 27728813.8 89
232.0303 368383.7 1
247.0538 13971054.2 45
264.0804 20996353 68
290.0596 1271183.1 4
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