ACCESSION: MSBNK-Eawag-EQ01154805
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11548
CH$NAME: N-Desmethylrosuvastatin
CH$NAME: 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26FN3O6S
CH$EXACT_MASS: 467.1526348
CH$SMILES: CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)NS(=O)(=O)C
CH$IUPAC: InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)
CH$LINK: PUBCHEM
CID:72618512
CH$LINK: INCHIKEY
DJUKMHIJCDJSIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
95781562
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.375 min
MS$FOCUSED_ION: BASE_PEAK 468.1593
MS$FOCUSED_ION: PRECURSOR_M/Z 468.1599
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-0006-0490000000-b7d521697d8b6dafbbf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 2 67.0542 0.73
69.0335 C4H5O+ 1 69.0335 0.3
70.065 C4H8N+ 1 70.0651 -1.69
71.0127 C3H3O2+ 1 71.0128 -0.44
79.0543 C6H7+ 2 79.0542 1.52
93.045 C5H5N2+ 1 93.0447 2.51
93.07 C7H9+ 2 93.0699 1.55
94.0653 C6H8N+ 1 94.0651 1.74
95.0605 C5H7N2+ 1 95.0604 0.88
95.0856 C7H11+ 2 95.0855 0.34
97.0287 C5H5O2+ 2 97.0284 2.76
108.081 C7H10N+ 2 108.0808 1.97
109.0451 C7H6F+ 1 109.0448 2.98
118.0653 C8H8N+ 2 118.0651 1.7
119.0606 C7H7N2+ 2 119.0604 1.6
121.0762 C7H9N2+ 2 121.076 1.24
122.0398 C7H5FN+ 2 122.0401 -2.03
130.0653 C9H8N+ 2 130.0651 1.72
132.0679 C8H8N2+ 1 132.0682 -2.06
133.0447 C9H6F+ 2 133.0448 -0.88
135.0918 C8H11N2+ 2 135.0917 1.09
137.1072 C8H13N2+ 1 137.1073 -1
147.0608 C10H8F+ 2 147.0605 2.42
147.0916 C9H11N2+ 1 147.0917 -0.49
148.0555 C9H7FN+ 3 148.0557 -1.38
159.0609 C2H11N2O6+ 2 159.0612 -1.95
161.0632 C7H13O2S+ 3 161.0631 0.58
162.0713 C10H9FN+ 5 162.0714 -0.21
174.0719 C5H15FO3S+ 3 174.072 -1.04
175.067 C4H14FNO3S+ 3 175.0673 -1.79
183.0606 C13H8F+ 3 183.0605 0.95
186.0711 C6H15FO3S+ 5 186.072 -4.86
187.0637 C2H16FO6S+ 5 187.0646 -4.92
189.0824 C11H10FN2+ 3 189.0823 0.78
201.0699 C16H9+ 4 201.0699 0.08
213.0822 C13H10FN2+ 3 213.0823 -0.23
214.0777 C9H14N2O2S+ 4 214.0771 3.12
214.103 C14H13FN+ 5 214.1027 1.76
216.0933 C17H12+ 4 216.0934 -0.41
225.0836 C8H16FNO3S+ 1 225.0829 2.96
227.0838 C4H18FNO6S+ 2 227.0833 2.2
229.1006 C10H17N2O2S+ 4 229.1005 0.22
240.0931 C11H16N2O2S+ 4 240.0927 1.66
241.1001 C11H17N2O2S+ 4 241.1005 -1.82
242.0737 C15H11FO2+ 4 242.0738 -0.22
242.1083 C11H18N2O2S+ 4 242.1084 -0.16
243.1159 C11H19N2O2S+ 3 243.1162 -1.27
244.0887 C7H17FN2O4S+ 5 244.0888 -0.22
256.1245 C15H15FN3+ 4 256.1245 0.21
258.1396 C12H22N2O2S+ 4 258.1397 -0.03
268.1242 C13H20N2O2S+ 4 268.124 0.66
286.1349 C16H17FN3O+ 6 286.135 -0.29
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
67.0543 162730 29
69.0335 355396 63
70.065 121314.2 21
71.0127 260790.1 46
79.0543 634884.6 114
93.045 284883.5 51
93.07 161741 29
94.0653 153326.3 27
95.0605 104465.8 18
95.0856 118314.8 21
97.0287 287946.4 51
108.081 177128.8 31
109.0451 251094.5 45
118.0653 154702.5 27
119.0606 268181.4 48
121.0762 450953.4 80
122.0398 959305.2 172
130.0653 300481 53
132.0679 121853.5 21
133.0447 3264933.8 586
135.0918 452034.5 81
137.1072 287273.9 51
147.0608 512370.2 92
147.0916 364682.4 65
148.0555 419716.2 75
159.0609 207764.7 37
161.0632 175690 31
162.0713 315284.3 56
174.0719 599985.9 107
175.067 1608146.4 288
183.0606 223587.9 40
186.0711 277464.7 49
187.0637 764986.2 137
189.0824 435191.8 78
201.0699 260478 46
213.0822 167079.3 30
214.0777 844637.4 151
214.103 1227656 220
216.0933 1384125.5 248
225.0836 345003.9 61
227.0838 872092.4 156
229.1006 1599791.2 287
240.0931 2018695.4 362
241.1001 2149163.5 385
242.0737 719043.2 129
242.1083 5562380 999
243.1159 1417120.1 254
244.0887 180984.8 32
256.1245 3486070.2 626
258.1396 1686780 302
268.1242 978960.9 175
286.1349 1426757.5 256
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