ACCESSION: MSBNK-Eawag-EQ01154852
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0w29-1009700000-fd0c71103859083287db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0136 C2H3O2- 1 59.0139 -4.58
63.9622 O2S- 1 63.9624 -3.37
76.9701 CHO2S- 1 76.9703 -2.55
78.9859 CH3O2S- 1 78.9859 -0.15
85.0296 C4H5O2- 1 85.0295 0.74
87.0087 C3H3O3- 1 87.0088 -0.62
118.9921 C2H3N2O2S- 1 118.9921 -0.16
136.0182 C2H6N3O2S- 2 136.0186 -3.39
230.1095 C10H18N2O2S- 4 230.1094 0.24
284.1198 C13H20N2O3S- 5 284.12 -0.87
308.087 C14H15FN3O2S- 3 308.0874 -1.45
320.0874 C15H15FN3O2S- 5 320.0874 -0.04
326.1667 C19H21FN3O- 1 326.1674 -2.11
334.1045 C15H16N3O6- 4 334.1045 0.23
360.1187 C18H19FN3O2S- 4 360.1187 -0.18
362.0978 C17H17FN3O3S- 3 362.098 -0.47
378.1292 C18H21FN3O3S- 3 378.1293 -0.3
386.1341 C20H21FN3O2S- 2 386.1344 -0.88
404.1449 C20H23FN3O3S- 1 404.145 -0.25
406.1242 C19H21FN3O4S- 2 406.1242 0.01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
59.0136 284820.6 11
63.9622 257999 10
76.9701 327559.8 13
78.9859 1700206.4 68
85.0296 836003.6 33
87.0087 3470405.2 139
118.9921 2999905 120
136.0182 204204.8 8
230.1095 511239.8 20
284.1198 1055376.9 42
308.087 2004381 80
320.0874 555224.6 22
326.1667 746664.6 30
334.1045 1454800.1 58
360.1187 5099325.5 205
362.0978 13174585 531
378.1292 7411883 298
386.1341 2440732.8 98
404.1449 24778492 999
406.1242 1496474.1 60
//
