ACCESSION: MSBNK-Eawag-EQ314506
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 POSITIVE
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 6.7 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: splash10-0159-0900000000-87860a9931a8414432cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.13
67.0417 C4H5N+ 1 67.0417 0.74
70.9951 C3H3S+ 1 70.995 1.02
79.0417 C5H5N+ 1 79.0417 1
81.0448 C4H5N2+ 1 81.0447 0.56
83.0492 C5H7O+ 1 83.0491 1.19
91.0542 C7H7+ 1 91.0542 -0.29
92.0494 C6H6N+ 1 92.0495 -1.26
93.0573 C6H7N+ 1 93.0573 -0.33
94.0652 C6H8N+ 1 94.0651 0.79
98.006 C4H4NS+ 1 98.0059 0.85
107.0491 C7H7O+ 1 107.0491 -0.57
110.0062 C5H4NS+ 1 110.0059 2.76
110.0601 C6H8NO+ 1 110.06 0.45
114.0464 C9H6+ 1 114.0464 0.07
115.0543 C9H7+ 1 115.0542 0.99
116.0495 C8H6N+ 1 116.0495 -0.13
117.0573 C8H7N+ 1 117.0573 -0.35
122.06 C7H8NO+ 1 122.06 -0.66
125.0168 C5H5N2S+ 1 125.0168 0.28
126.0246 C5H6N2S+ 1 126.0246 0.07
127.0087 C5H5NOS+ 1 127.0086 0.74
127.0326 C5H7N2S+ 1 127.0324 0.82
128.0164 C5H6NOS+ 1 128.0165 -0.09
128.0497 C9H6N+ 2 128.0495 1.36
128.0621 C10H8+ 1 128.0621 0.61
129.0699 C10H9+ 1 129.0699 0.41
130.0651 C9H8N+ 2 130.0651 -0.04
137.0169 C6H5N2S+ 1 137.0168 0.76
140.0496 C10H6N+ 2 140.0495 0.67
141.0574 C10H7N+ 2 141.0573 0.42
142.0527 C9H6N2+ 2 142.0525 1.13
143.0734 C4H15O3S+ 2 143.0736 -1.76
144.081 C10H10N+ 1 144.0808 1.21
145.0649 C10H9O+ 1 145.0648 0.75
150.0248 C7H6N2S+ 1 150.0246 1.2
150.0374 C8H8NS+ 1 150.0372 1.56
153.012 C6H5N2OS+ 1 153.0117 2.09
154.0653 C11H8N+ 2 154.0651 0.87
155.0605 C10H7N2+ 3 155.0604 0.68
155.0731 C11H9N+ 3 155.073 0.77
156.0683 C10H8N2+ 3 156.0682 0.39
156.081 C11H10N+ 2 156.0808 1.63
157.0763 C10H9N2+ 2 157.076 1.69
158.0602 C10H8NO+ 1 158.06 0.88
163.0324 C8H7N2S+ 1 163.0324 -0.53
166.0522 C11H6N2+ 2 166.0525 -1.86
166.0651 C12H8N+ 3 166.0651 0.15
167.0605 C11H7N2+ 3 167.0604 0.93
168.0683 C3H12N4O2S+ 3 168.0675 4.59
169.0761 C11H9N2+ 3 169.076 0.33
171.092 C11H11N2+ 2 171.0917 1.84
174.037 C10H8NS+ 1 174.0372 -1.36
175.0325 C9H7N2S+ 1 175.0324 0.31
176.0403 C9H8N2S+ 1 176.0403 0.28
177.0483 C9H9N2S+ 1 177.0481 1.1
181.0762 C12H9N2+ 3 181.076 0.86
182.084 C12H10N2+ 3 182.0838 1.1
183.0918 C4H15N4O2S+ 3 183.091 4.46
184.0633 C11H8N2O+ 2 184.0631 0.85
185.0712 C11H9N2O+ 2 185.0709 1.3
186.079 C11H10N2O+ 2 186.0788 1.05
187.0326 C10H7N2S+ 1 187.0324 1.04
189.0479 C10H9N2S+ 1 189.0481 -0.88
191.0639 C10H11N2S+ 1 191.0637 0.96
197.0713 C12H9N2O+ 1 197.0709 1.73
198.0789 C12H10N2O+ 2 198.0788 0.89
199.0868 C12H11N2O+ 2 199.0866 1.01
200.0405 C11H8N2S+ 1 200.0403 1.05
200.0582 C11H8N2O2+ 1 200.058 0.61
201.0481 C11H9N2S+ 1 201.0481 0.12
202.0317 C11H8NOS+ 2 202.0321 -1.84
202.0563 C11H10N2S+ 1 202.0559 1.98
203.0271 C10H7N2OS+ 1 203.0274 -1.23
219.0585 C11H11N2OS+ 1 219.0587 -0.87
229.0431 C12H9N2OS+ 1 229.043 0.26
230.051 C12H10N2OS+ 1 230.0508 0.89
247.054 C12H11N2O2S+ 1 247.0536 1.68
264.0804 C12H14N3O2S+ 2 264.0801 0.89
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
65.0387 1048965.2 3
67.0417 8831014.5 27
70.9951 450529 1
79.0417 1265736.5 3
81.0448 7691230.1 23
83.0492 849580.2 2
91.0542 2013431.5 6
92.0494 328522.4 1
93.0573 487910.4 1
94.0652 2721169.7 8
98.006 7409833.7 22
107.0491 604462.2 1
110.0062 395552.6 1
110.0601 859324.8 2
114.0464 1319499.6 4
115.0543 2481009.2 7
116.0495 2589162.4 7
117.0573 5803167.1 17
122.06 2121444.2 6
125.0168 22084944.1 68
126.0246 1299860.1 4
127.0087 804845.5 2
127.0326 1032589.1 3
128.0164 595351 1
128.0497 2022653 6
128.0621 9370360 28
129.0699 12963072.3 40
130.0651 1004997.4 3
137.0169 10122282 31
140.0496 7553377.8 23
141.0574 19242514.6 59
142.0527 1848388 5
143.0734 346058.5 1
144.081 1728630.7 5
145.0649 1608362.3 4
150.0248 413095.1 1
150.0374 918819.7 2
153.012 450032.9 1
154.0653 6608557.8 20
155.0605 4264907 13
155.0731 2201370.2 6
156.0683 4175792.6 12
156.081 6382429.1 19
157.0763 836136.4 2
158.0602 847908.7 2
163.0324 393200.5 1
166.0522 922199.6 2
166.0651 363473.2 1
167.0605 6972138.8 21
168.0683 323644520.4 999
169.0761 8208328.2 25
171.092 2637161.7 8
174.037 500114.7 1
175.0325 3322519.8 10
176.0403 2694423.2 8
177.0483 483017.4 1
181.0762 51308443.1 158
182.084 77993936.2 240
183.0918 129398269.4 399
184.0633 3611048.6 11
185.0712 3614451.9 11
186.079 448944.3 1
187.0326 1387242 4
189.0479 411718.9 1
191.0639 3769051.2 11
197.0713 3418579.5 10
198.0789 10484454 32
199.0868 10273870.4 31
200.0405 2089009.6 6
200.0582 1121387.2 3
201.0481 8119371.6 25
202.0317 353174 1
202.0563 1058157.7 3
203.0271 423172 1
219.0585 1481610.4 4
229.0431 3579156.5 11
230.051 6304319.7 19
247.054 2111230.3 6
264.0804 479323.8 1
//
