ACCESSION: MSBNK-Eawag-EQ01156357
RECORD_TITLE: ortho-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 120%; 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 11563

CH$NAME: ortho-Hydroxyatorvastatin
CH$NAME: Orthohydroxyatorvastatin
CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₃H₃₅FN₂O₆
CH$EXACT_MASS: 574.2479151
CH$SMILES: CC(C1=C(C(NC2=CC=CC=C2O)=O)C(C3=CC=CC=C3)=C(C4=CC=C(F)C=C4)N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C
CH$IUPAC: InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-/m1/s1
CH$LINK: PUBCHEM CID:9808225
CH$LINK: INCHIKEY CZBPKFICAYVHHM-JWQCQUIFSA-N
CH$LINK: CHEMSPIDER 7983984

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-606
AC$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 9.939 min

MS$FOCUSED_ION: BASE_PEAK 573.2405
MS$FOCUSED_ION: PRECURSOR_M/Z 573.2406
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$SPLASH: splash10-03di-0490000000-dc32f9a99c1c839b328e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0188 C6H3O- 1 91.0189 -0.97
  107.0377 C6H5NO- 1 107.0377 0.12
  108.0455 C6H6NO- 1 108.0455 -0.01
  134.0248 C7H4NO2- 1 134.0248 0.23
  141.0712 C11H9- 1 141.071 1.93
  186.0728 C12H9FN- 1 186.0725 1.77
  242.0975 C18H12N- 2 242.0975 -0.01
  260.0881 C18H11FN- 1 260.0881 0.06
  262.1037 C18H13FN- 1 262.1038 -0.38
  287.0983 C19H12FN2- 1 287.099 -2.29
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0188 196502.6 27
  107.0377 1266085.5 175
  108.0455 1874204 259
  134.0248 2050302.4 283
  141.0712 172956.7 23
  186.0728 150544.7 20
  242.0975 224551.3 31
  260.0881 2767601.8 382
  262.1037 7221125.5 999
  287.0983 863659.6 119
//