ACCESSION: MSBNK-Eawag-EQ314504
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 POSITIVE
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 6.7 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: splash10-001i-0940000000-7b7084526f7c13bf6443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0417 C4H5N+ 1 67.0417 0.89
81.0448 C4H5N2+ 1 81.0447 0.81
83.0491 C5H7O+ 1 83.0491 -0.14
92.0496 C6H6N+ 1 92.0495 0.92
93.0575 C6H7N+ 1 93.0573 1.82
94.0653 C6H8N+ 1 94.0651 2.17
98.006 C4H4NS+ 1 98.0059 0.95
116.0495 C8H6N+ 1 116.0495 0.12
120.0445 C7H6NO+ 1 120.0444 0.83
122.0601 C7H8NO+ 1 122.06 0.16
125.0168 C5H5N2S+ 1 125.0168 0.36
126.0008 C5H4NOS+ 1 126.0008 0.31
126.0247 C5H6N2S+ 1 126.0246 0.95
127.0088 C5H5NOS+ 1 127.0086 1.53
127.0325 C5H7N2S+ 1 127.0324 0.11
128.0165 C5H6NOS+ 1 128.0165 0.3
128.0619 C10H8+ 2 128.0621 -1.18
129.07 C10H9+ 1 129.0699 0.57
137.0169 C6H5N2S+ 1 137.0168 0.84
141.0572 C10H7N+ 2 141.0573 -0.57
150.0373 C8H8NS+ 1 150.0372 0.96
153.0118 C6H5N2OS+ 1 153.0117 0.46
154.0654 C11H8N+ 2 154.0651 1.91
156.0809 C11H10N+ 3 156.0808 0.6
158.0842 C10H10N2+ 2 158.0838 2.09
167.0605 C11H7N2+ 3 167.0604 0.87
168.0683 C3H12N4O2S+ 3 168.0675 4.47
169.0762 C11H9N2+ 2 169.076 1.16
171.0916 C11H11N2+ 3 171.0917 -0.2
174.0375 C10H8NS+ 1 174.0372 1.86
174.0917 C11H12NO+ 1 174.0913 2.07
176.0404 C9H8N2S+ 1 176.0403 0.73
177.0484 C9H9N2S+ 1 177.0481 1.89
179.0401 C9H9NOS+ 1 179.0399 0.86
181.0762 C12H9N2+ 3 181.076 1.08
182.0841 C12H10N2+ 3 182.0838 1.26
183.0918 C4H15N4O2S+ 3 183.091 4.46
184.0633 C11H8N2O+ 2 184.0631 0.95
185.071 C11H9N2O+ 2 185.0709 0.54
186.0791 C11H10N2O+ 1 186.0788 1.86
191.0639 C10H11N2S+ 1 191.0637 0.86
192.0476 C10H10NOS+ 1 192.0478 -0.63
197.0715 C12H9N2O+ 1 197.0709 2.79
198.0789 C12H10N2O+ 2 198.0788 0.79
199.0867 C12H11N2O+ 2 199.0866 0.66
200.0404 C11H8N2S+ 1 200.0403 0.65
201.0482 C11H9N2S+ 1 201.0481 0.32
202.0324 C11H8NOS+ 1 202.0321 1.33
202.0559 C11H10N2S+ 1 202.0559 -0.05
203.0642 C11H11N2S+ 1 203.0637 2.09
204.0355 C10H8N2OS+ 1 204.0352 1.64
205.0432 C10H9N2OS+ 1 205.043 1.12
214.0737 C12H10N2O2+ 1 214.0737 0.19
217.0435 C11H9N2OS+ 1 217.043 2.44
219.0589 C11H11N2OS+ 1 219.0587 0.87
228.0591 C12H10N3S+ 1 228.059 0.59
229.0433 C12H9N2OS+ 1 229.043 1.31
230.0511 C12H10N2OS+ 1 230.0508 1.11
232.0309 C11H8N2O2S+ 1 232.0301 3.45
247.0538 C12H11N2O2S+ 1 247.0536 1.07
264.0804 C12H14N3O2S+ 2 264.0801 1.12
290.0596 C13H12N3O3S+ 1 290.0594 0.8
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
67.0417 2518955.3 9
81.0448 1049686.8 3
83.0491 442770.6 1
92.0496 786547.5 2
93.0575 1139178.9 4
94.0653 889055.1 3
98.006 2480119.4 9
116.0495 307823.3 1
120.0445 426684.6 1
122.0601 12669747.1 47
125.0168 68559570.6 259
126.0008 4152419.4 15
126.0247 1813598.1 6
127.0088 1330190.4 5
127.0325 994469.2 3
128.0165 1444591.5 5
128.0619 380760.8 1
129.07 2210326.3 8
137.0169 8375602.5 31
141.0572 374177.2 1
150.0373 457568.2 1
153.0118 4216094.7 15
154.0654 485489.5 1
156.0809 3414025 12
158.0842 347375.8 1
167.0605 359146.6 1
168.0683 92168458.3 348
169.0762 2499805.4 9
171.0916 1798575.1 6
174.0375 818223 3
174.0917 971377.5 3
176.0404 1134384.2 4
177.0484 948370 3
179.0401 432919.5 1
181.0762 6304266.7 23
182.0841 27407675 103
183.0918 263966937 999
184.0633 1086634.9 4
185.071 5956534.9 22
186.0791 1043027 3
191.0639 19112178.1 72
192.0476 507130.6 1
197.0715 295308.7 1
198.0789 25835875.1 97
199.0867 27187679 102
200.0404 604984.4 2
201.0482 20588829.3 77
202.0324 1499683.8 5
202.0559 2339085.8 8
203.0642 1023457.5 3
204.0355 1356998.1 5
205.0432 1006405.2 3
214.0737 3684307 13
217.0435 425364.2 1
219.0589 43046698.8 162
228.0591 1276517.5 4
229.0433 7630833.9 28
230.0511 41045017.2 155
232.0309 924634.8 3
247.0538 35043470.4 132
264.0804 150088737.5 568
290.0596 13913342.6 52
//
