ACCESSION: MSBNK-Eawag-EQ01154853
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-496
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.365 min
MS$FOCUSED_ION: BASE_PEAK 466.145
MS$FOCUSED_ION: PRECURSOR_M/Z 466.1454
MS$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: splash10-03di-3129000000-f9cfa73165caae212d3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0344 C3H5O- 1 57.0346 -2.64
59.0138 C2H3O2- 1 59.0139 -0.77
63.9625 O2S- 1 63.9624 0.32
76.9702 CHO2S- 1 76.9703 -0.86
78.9859 CH3O2S- 1 78.9859 -0.15
83.0501 FH6N3O- 2 83.05 0.9
85.0296 C4H5O2- 1 85.0295 1.64
87.0087 C3H3O3- 1 87.0088 -0.53
93.9967 CH4NO2S- 1 93.9968 -1.41
118.9921 C2H3N2O2S- 1 118.9921 -0.16
136.0185 C2H6N3O2S- 1 136.0186 -1.25
204.1141 C11H14N3O- 2 204.1142 -0.8
212.0627 C9H12N2O2S- 4 212.0625 1.06
230.1095 C10H18N2O2S- 4 230.1094 0.44
238.0781 C11H14N2O2S- 4 238.0781 -0.01
240.0583 C18H8O- 5 240.0581 0.89
254.1088 C12H18N2O2S- 3 254.1094 -2.45
256.0891 C14H11FN3O- 5 256.0892 -0.27
256.1258 C20H16- 5 256.1257 0.23
264.0939 C13H16N2O2S- 4 264.0938 0.22
268.0896 C20H12O- 5 268.0894 0.93
280.1243 C14H20N2O2S- 3 280.1251 -2.92
282.1036 C13H18N2O3S- 3 282.1044 -2.85
292.057 C21H7FN- 5 292.0568 0.55
308.087 C14H15FN3O2S- 3 308.0874 -1.35
320.0875 C15H15FN3O2S- 5 320.0874 0.06
326.1676 C19H21FN3O- 2 326.1674 0.7
334.1055 C15H16N3O6- 3 334.1045 3.06
360.1189 C18H19FN3O2S- 4 360.1187 0.5
362.0979 C17H17FN3O3S- 3 362.098 -0.39
378.1288 C18H21FN3O3S- 3 378.1293 -1.43
386.1351 C20H21FN3O2S- 2 386.1344 1.72
404.1444 C20H23FN3O3S- 1 404.145 -1.38
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.0344 171734.5 17
59.0138 638887.4 63
63.9625 872956.1 87
76.9702 1024602.3 102
78.9859 3029329.5 303
83.0501 845489.2 84
85.0296 831174.3 83
87.0087 1654739.9 165
93.9967 203800.9 20
118.9921 4741853 474
136.0185 112101.5 11
204.1141 280015.9 28
212.0627 90750.6 9
230.1095 2387866.2 239
238.0781 243873.2 24
240.0583 379784.6 38
254.1088 493832.8 49
256.0891 448770.6 44
256.1258 805034.7 80
264.0939 153414.4 15
268.0896 192582 19
280.1243 124731.6 12
282.1036 795937.2 79
292.057 149631 14
308.087 1194067 119
320.0875 4360629 436
326.1676 335768.3 33
334.1055 890129.1 89
360.1189 3808374.5 381
362.0979 9980074 999
378.1288 960765.2 96
386.1351 1334575.9 133
404.1444 2470175.8 247
//
