ACCESSION: MSBNK-Eawag-EQ01154803
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0btc-0093200000-e9422596596c64d78714
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0126 C3H3O2+ 1 71.0128 -1.94
89.0232 C3H5O3+ 1 89.0233 -0.92
97.0284 C5H5O2+ 2 97.0284 0
133.076 C8H9N2+ 1 133.076 -0.3
137.1072 C8H13N2+ 1 137.1073 -0.67
147.0914 C9H11N2+ 1 147.0917 -1.53
175.0667 C4H14FNO3S+ 3 175.0673 -3.53
189.0824 C11H10FN2+ 3 189.0823 0.62
202.0781 C5H15FN2O3S+ 4 202.0782 -0.38
203.0854 C11H10FN3+ 4 203.0853 0.26
215.0849 C12H10FN3+ 3 215.0853 -2.12
216.0934 C17H12+ 5 216.0934 0.36
225.0818 C8H16FNO3S+ 3 225.0829 -4.97
228.0933 C18H12+ 4 228.0934 -0.1
230.1083 C13H13FN3+ 4 230.1088 -2
232.1242 C10H20N2O2S+ 4 232.124 0.65
240.0918 C11H16N2O2S+ 2 240.0927 -3.61
242.1083 C11H18N2O2S+ 4 242.1084 -0.16
243.1171 C19H15+ 5 243.1168 1.13
244.1245 C14H15FN3+ 4 244.1245 0.2
256.1244 C15H15FN3+ 4 256.1245 -0.27
257.1318 C12H21N2O2S+ 4 257.1318 -0.1
258.1399 C15H17FN3+ 4 258.1401 -0.71
267.1182 C18H16FO+ 2 267.118 0.96
282.1404 C17H17FN3+ 4 282.1401 1.03
284.1554 C14H24N2O2S+ 3 284.1553 0.39
286.1349 C16H17FN3O+ 5 286.135 -0.39
294.1409 C15H22N2O2S+ 4 294.1397 4.23
300.1506 C17H19FN3O+ 5 300.1507 -0.31
320.0859 C20H16O2S+ 3 320.0866 -1.93
330.1608 C15H26N2O4S+ 4 330.1608 0.19
362.1328 C18H21FN3O2S+ 2 362.1333 -1.39
364.1124 C17H19FN3O3S+ 3 364.1126 -0.32
386.1342 C19H20N3O6+ 2 386.1347 -1.14
390.1827 C20H25FN3O4+ 1 390.1824 0.99
406.1599 C20H25FN3O3S+ 1 406.1595 0.87
408.1383 C19H23FN3O4S+ 2 408.1388 -1.27
432.1395 C21H23FN3O4S+ 1 432.1388 1.67
450.1502 C21H25FN3O5S+ 1 450.1493 1.9
468.1598 C21H27FN3O6S+ 1 468.1599 -0.16
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
71.0126 438754.1 57
89.0232 438098.4 57
97.0284 454356.6 59
133.076 184140.8 24
137.1072 125996.4 16
147.0914 454653.8 59
175.0667 1266429.4 165
189.0824 405533.2 52
202.0781 250917.1 32
203.0854 923951.9 120
215.0849 344524.8 44
216.0934 707432.2 92
225.0818 205924.2 26
228.0933 611973.3 79
230.1083 528826.6 69
232.1242 141343.5 18
240.0918 608904.8 79
242.1083 2814719.5 367
243.1171 1156216.6 150
244.1245 7654026 999
256.1244 4753450 620
257.1318 712634.2 93
258.1399 7154059.5 933
267.1182 170609.7 22
282.1404 385918.3 50
284.1554 404945.8 52
286.1349 7642443 997
294.1409 817584.7 106
300.1506 1262849.6 164
320.0859 721732.4 94
330.1608 687167.3 89
362.1328 1688145.9 220
364.1124 7433700 970
386.1342 187578.8 24
390.1827 2628431.8 343
406.1599 251524.6 32
408.1383 3439174 448
432.1395 1249541.4 163
450.1502 277480.5 36
468.1598 6807033.5 888
//
