ACCESSION: MSBNK-Eawag-EQ01154855
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-02bf-6590000000-5556d08c22cc9b950f12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0302 C2H3N2- 1 55.0302 0.22
  57.0347 C3H5O- 1 57.0346 1.3
  59.0139 C2H3O2- 1 59.0139 0.01
  63.9624 O2S- 1 63.9624 -0.57
  76.9703 CHO2S- 1 76.9703 -0.07
  78.9859 CH3O2S- 1 78.9859 -0.83
  83.0502 C5H7O- 2 83.0502 -0.77
  85.0293 C4H5O2- 1 85.0295 -2.04
  87.0087 C3H3O3- 1 87.0088 -0.44
  93.9973 CH4NO2S- 1 93.9968 4.6
  95.0307 C6H4F- 1 95.0303 4.32
  103.9687 CN2O2S- 1 103.9686 1.1
  118.9921 C2H3N2O2S- 1 118.9921 0.41
  134.0727 C7H8N3- 2 134.0724 2.2
  173.0519 C10H6FN2- 2 173.052 -1.13
  185.0522 C11H6FN2- 3 185.052 0.63
  186.0472 C10H5FN3- 4 186.0473 -0.5
  186.104 C11H12N3- 3 186.1037 1.52
  188.083 C10H10N3O- 2 188.0829 0.11
  198.047 C11H5FN3- 4 198.0473 -1.43
  200.0628 C11H7FN3- 4 200.0629 -0.56
  204.114 C11H14N3O- 2 204.1142 -1.02
  214.0792 C6H15FN2O3S- 4 214.0793 -0.27
  226.0793 C7H15FN2O3S- 5 226.0793 -0.07
  228.0943 C13H11FN3- 4 228.0942 0.11
  230.1095 C10H18N2O2S- 4 230.1094 0.04
  238.0783 C11H14N2O2S- 4 238.0781 0.56
  240.0582 C18H8O- 5 240.0581 0.7
  240.0943 C14H11FN3- 4 240.0942 0.29
  242.1097 C11H18N2O2S- 4 242.1094 0.91
  252.095 C9H17FN2O3S- 5 252.0949 0.24
  254.1094 C12H18N2O2S- 4 254.1094 -0.11
  256.0891 C14H11FN3O- 5 256.0892 -0.39
  256.1259 C20H16- 5 256.1257 0.47
  280.1253 C14H20N2O2S- 3 280.1251 0.57
  282.1418 C11H23FN2O3S- 4 282.1419 -0.44
  284.1199 C13H20N2O3S- 5 284.12 -0.55
  292.0566 C21H7FN- 5 292.0568 -0.6
  320.087 C15H15FN3O2S- 3 320.0874 -1.28
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0302 151789.7 62
  57.0347 149319.2 61
  59.0139 892770.7 368
  63.9624 1862364.8 767
  76.9703 842849.7 347
  78.9859 2050496.5 845
  83.0502 584611.2 241
  85.0293 181225.2 74
  87.0087 294047.4 121
  93.9973 265821.8 109
  95.0307 155680.9 64
  103.9687 265149.5 109
  118.9921 2422992 999
  134.0727 102633.3 42
  173.0519 128666.8 53
  185.0522 113782.9 46
  186.0472 888346.4 366
  186.104 208707.1 86
  188.083 271253.2 111
  198.047 1208571.2 498
  200.0628 732195.3 301
  204.114 173096.3 71
  214.0792 253618.7 104
  226.0793 299130.1 123
  228.0943 317305.9 130
  230.1095 559497.8 230
  238.0783 641799.9 264
  240.0582 1382249.9 569
  240.0943 826660.6 340
  242.1097 1574020.8 648
  252.095 241745.9 99
  254.1094 1062492 438
  256.0891 320802.5 132
  256.1259 247434.2 102
  280.1253 164473.4 67
  282.1418 286860.2 118
  284.1199 517581.9 213
  292.0566 237724.7 98
  320.087 778133.6 320
//