ACCESSION: MSBNK-Athens_Univ-AU236505
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2365
CH$NAME: Torasemide
CH$NAME: Torsemide
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: 348.1256115
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1
CH$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: CHEBI
9637
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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.640 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 430.259
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00lr-0900000000-46dfa20ba188a4650fbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.016 C5H5N2S+ 3 125.0168 -6.59
126.0211 C8H2N2+ 4 126.0212 -1.42
128.0611 C2H12N2O2S+ 3 128.0614 -2.59
129.0687 C2H13N2O2S+ 3 129.0692 -4.43
137.0166 C6H5N2S+ 3 137.0168 -1.55
140.0482 C2H10N3O2S+ 5 140.0488 -4.25
141.056 C2H11N3O2S+ 5 141.0566 -4.32
153.011 C6H5N2OS+ 3 153.0117 -4.96
154.0634 C8H10O3+ 5 154.0624 6.34
155.0592 C2H11N4O2S+ 5 155.0597 -3.09
156.0795 C3H14N3O2S+ 5 156.0801 -3.78
167.0594 C3H11N4O2S+ 5 167.0597 -1.74
168.0673 C11H8N2+ 5 168.0682 -5.47
169.0709 C10[13]CH8N2+ 1 169.0721 -7.23
170.0747 C9[13]C2H8N2+ 1 170.0755 -4.4
171.0906 C3H15N4O2S+ 5 171.091 -2.41
176.0392 C9H8N2S+ 4 176.0403 -6.36
181.0746 C4H13N4O2S+ 5 181.0754 -4.19
182.0827 C4H14N4O2S+ 6 182.0832 -2.75
183.0909 C9H13NO3+ 6 183.089 10.28
184.0621 C3H12N4O3S+ 4 184.0625 -1.83
184.0939 C8[13]CH13NO3+ 1 184.0929 5.28
185.0697 C3H13N4O3S+ 3 185.0703 -3.3
185.0968 C7[13]C2H13NO3+ 1 185.0963 2.99
186.0761 C6H10N4O3+ 3 186.0747 7.13
191.0627 C10H11N2S+ 4 191.0637 -5.26
197.0696 C4H13N4O3S+ 4 197.0703 -3.71
198.0776 C4H14N4O3S+ 4 198.0781 -2.68
199.0853 C7H11N4O3+ 4 199.0826 13.51
200.0883 C6[13]CH11N4O3+ 1 200.0865 9.16
201.0472 C11H9N2S+ 4 201.0481 -4.56
202.0523 C14H6N2+ 6 202.0525 -1.04
219.0576 C14H7N2O+ 3 219.0553 10.62
220.0601 C13[13]CH7N2O+ 1 220.0592 4.19
229.0419 C12H9N2OS+ 3 229.043 -5.06
230.0498 C15H6N2O+ 3 230.0475 10.18
231.0528 C14[13]CH6N2O+ 1 231.0514 6.04
247.0525 C12H11N2O2S+ 2 247.0536 -4.31
264.0798 C15H10N3O2+ 3 264.0768 11.46
265.082 C14[13]CH10N3O2+ 1 265.0807 5.1
290.0594 C13H12N3O3S+ 3 290.0594 -0.07
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
125.016 14512 58
126.0211 1588 6
128.0611 2592 10
129.0687 6816 27
137.0166 4576 18
140.0482 4896 19
141.056 5864 23
153.011 1300 5
154.0634 3060 12
155.0592 1636 6
156.0795 6492 26
167.0594 3816 15
168.0673 212324 855
169.0709 24052 96
170.0747 1832 7
171.0906 1756 7
176.0392 2100 8
181.0746 23388 94
182.0827 61040 245
183.0909 247968 999
184.0621 2156 8
184.0939 26968 108
185.0697 3888 15
185.0968 1508 6
186.0761 1480 5
191.0627 6108 24
197.0696 1388 5
198.0776 15304 61
199.0853 15548 62
200.0883 1700 6
201.0472 9324 37
202.0523 2708 10
219.0576 7940 31
220.0601 1416 5
229.0419 2988 12
230.0498 13016 52
231.0528 1564 6
247.0525 8688 35
264.0798 15088 60
265.082 2288 9
290.0594 1680 6
//