ACCESSION: MSBNK-Eawag-EQ01154854
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-496
AC$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$SPLASH: splash10-00lr-5392000000-dbfece4d57e089b2c504
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.16
  59.0138 C2H3O2- 1 59.0139 -0.51
  63.9624 O2S- 1 63.9624 -0.33
  76.9702 CHO2S- 1 76.9703 -0.96
  77.9777 CH2O2S- 1 77.9781 -4.51
  78.9859 CH3O2S- 1 78.9859 -0.35
  83.0502 C5H7O- 2 83.0502 -0.5
  85.0295 C4H5O2- 1 85.0295 -0.6
  87.0086 C3H3O3- 1 87.0088 -1.41
  93.9965 CH4NO2S- 1 93.9968 -3.03
  95.0305 C6H4F- 1 95.0303 3.04
  118.992 C2H3N2O2S- 1 118.9921 -0.74
  160.0884 C9H10N3- 2 160.088 2.08
  186.0471 C10H5FN3- 4 186.0473 -1.07
  198.0473 C11H5FN3- 4 198.0473 -0.05
  204.1137 C11H14N3O- 2 204.1142 -2.74
  225.0709 C10H13N2O2S- 4 225.0703 2.49
  228.0939 C13H11FN3- 4 228.0942 -1.7
  230.1093 C10H18N2O2S- 3 230.1094 -0.49
  240.0581 C18H8O- 5 240.0581 0.32
  240.0938 C14H11FN3- 4 240.0942 -1.88
  242.1096 C11H18N2O2S- 4 242.1094 0.78
  252.0952 C9H17FN2O3S- 4 252.0949 1.21
  254.1097 C15H13FN3- 4 254.1099 -0.68
  256.1258 C20H16- 5 256.1257 0.11
  264.0939 C13H16N2O2S- 4 264.0938 0.33
  280.125 C14H20N2O2S- 3 280.1251 -0.2
  282.1045 C13H18N2O3S- 5 282.1044 0.61
  282.1418 C11H23FN2O3S- 4 282.1419 -0.22
  284.1202 C13H20N2O3S- 5 284.12 0.74
  292.0567 C21H7FN- 5 292.0568 -0.49
  306.0716 C14H13FN3O2S- 4 306.0718 -0.59
  306.142 C16H22N2O2S- 4 306.1407 4.07
  320.0873 C15H15FN3O2S- 5 320.0874 -0.61
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.0346 221280.7 50
  59.0138 865191.1 198
  63.9624 1088292.1 249
  76.9702 1079326 247
  77.9777 98766 22
  78.9859 2936552.5 673
  83.0502 1096466.4 251
  85.0295 629740.2 144
  87.0086 773501.7 177
  93.9965 398016.3 91
  95.0305 121571.7 27
  118.992 4353608 999
  160.0884 98411.6 22
  186.0471 1039483.6 238
  198.0473 346235.8 79
  204.1137 462242.5 106
  225.0709 128072.9 29
  228.0939 113278.5 25
  230.1093 1579174 362
  240.0581 1840870.5 422
  240.0938 710122.2 162
  242.1096 1793012.2 411
  252.0952 225701 51
  254.1097 1685337.8 386
  256.1258 999265.5 229
  264.0939 391975.6 89
  280.125 274928.8 63
  282.1045 440291.6 101
  282.1418 1646702.2 377
  284.1202 3724288.8 854
  292.0567 290566.2 66
  306.0716 564612.6 129
  306.142 124593.9 28
  320.0873 3809643 874
//