ACCESSION: MSBNK-Eawag-EQ01154804
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-052o-0190000000-b5bee1a8b24104fa8acd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0336 C4H5O+ 1 69.0335 1.29
71.0128 C3H3O2+ 1 71.0128 0.63
79.0543 C6H7+ 2 79.0542 1.14
95.0602 C5H7N2+ 1 95.0604 -1.92
97.0286 C5H5O2+ 2 97.0284 2.05
119.0602 C7H7N2+ 1 119.0604 -1.15
121.0763 C7H9N2+ 2 121.076 1.87
133.0448 C9H6F+ 2 133.0448 -0.19
133.0762 C8H9N2+ 2 133.076 1.07
135.0917 C8H11N2+ 1 135.0917 -0.15
137.1077 C8H13N2+ 2 137.1073 2.89
147.0603 C10H8F+ 2 147.0605 -0.8
147.0911 C9H11N2+ 1 147.0917 -3.71
148.0561 C9H7FN+ 3 148.0557 2.64
175.0667 C4H14FNO3S+ 3 175.0673 -3.53
187.0652 C2H16FO6S+ 2 187.0646 3.32
203.0854 C11H10FN3+ 4 203.0853 0.48
213.082 C13H10FN2+ 3 213.0823 -1.01
214.0778 C9H14N2O2S+ 5 214.0771 3.4
214.1027 C14H13FN+ 5 214.1027 -0.02
215.086 C17H11+ 4 215.0855 2.35
215.1108 C14H14FN+ 5 215.1105 1.48
216.0933 C17H12+ 4 216.0934 -0.06
216.1185 C14H15FN+ 5 216.1183 0.7
225.0818 C8H16FNO3S+ 3 225.0829 -4.91
226.102 C7H17FN3O2S+ 3 226.102 0.17
228.0934 C18H12+ 5 228.0934 0.1
229.1003 C10H17N2O2S+ 3 229.1005 -0.98
232.1239 C10H20N2O2S+ 3 232.124 -0.27
240.0928 C11H16N2O2S+ 4 240.0927 0.39
241.0999 C11H17N2O2S+ 3 241.1005 -2.45
242.0735 C15H11FO2+ 5 242.0738 -1.23
242.1083 C11H18N2O2S+ 4 242.1084 -0.16
243.0842 C15H15OS+ 4 243.0838 1.67
243.116 C11H19N2O2S+ 3 243.1162 -0.77
244.0886 C7H17FN2O4S+ 5 244.0888 -0.72
244.1243 C14H15FN3+ 4 244.1245 -0.42
254.1093 C9H19FN2O3S+ 5 254.1095 -0.91
256.1244 C15H15FN3+ 4 256.1245 -0.27
258.1399 C15H17FN3+ 4 258.1401 -0.71
268.1242 C13H20N2O2S+ 4 268.124 0.66
270.1032 C12H18N2O3S+ 5 270.1033 -0.19
282.1402 C17H17FN3+ 4 282.1401 0.38
284.1196 C18H17FO2+ 6 284.1207 -4.07
284.1553 C14H24N2O2S+ 3 284.1553 -0.04
286.1348 C16H17FN3O+ 5 286.135 -0.93
294.1404 C15H22N2O2S+ 4 294.1397 2.57
300.1505 C17H19FN3O+ 4 300.1507 -0.61
320.0879 C20H16O2S+ 4 320.0866 4.08
330.1606 C15H26N2O4S+ 4 330.1608 -0.55
364.1125 C17H19FN3O3S+ 3 364.1126 -0.16
390.1837 C20H25FN3O4+ 1 390.1824 3.49
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
69.0336 214074.7 29
71.0128 457976.5 63
79.0543 279776.4 38
95.0602 249840.9 34
97.0286 386650.1 53
119.0602 261862.3 36
121.0763 460608.1 63
133.0448 1093763.2 150
133.0762 337816.5 46
135.0917 394617.6 54
137.1077 410904.2 56
147.0603 184566.6 25
147.0911 672275.3 92
148.0561 194064.9 26
175.0667 3122573.5 429
187.0652 637668.6 87
203.0854 1061392.2 146
213.082 259527.5 35
214.0778 685812.9 94
214.1027 352814.5 48
215.086 458963.3 63
215.1108 902158.2 124
216.0933 1394561.6 191
216.1185 386209.8 53
225.0818 318695.6 43
226.102 421839.5 58
228.0934 1952351.1 268
229.1003 1744701.1 240
232.1239 219475.5 30
240.0928 1263497.2 173
241.0999 1472612 202
242.0735 900621.2 123
242.1083 5769143.5 794
243.0842 195716.7 26
243.116 2096069.8 288
244.0886 486202.8 66
244.1243 6511894.5 896
254.1093 949812.1 130
256.1244 6024985 829
258.1399 6174135 849
268.1242 2153604 296
270.1032 250193.1 34
282.1402 383302.7 52
284.1196 267705.6 36
284.1553 154072.4 21
286.1348 7256918 999
294.1404 324332.3 44
300.1505 684555.9 94
320.0879 233228.7 32
330.1606 246213.7 33
364.1125 2494824.8 343
390.1837 269693.2 37
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