ACCESSION: MSBNK-Eawag-EQ01156255
RECORD_TITLE: para-Hydroxyatorvastatin; 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 11562

CH$NAME: para-Hydroxyatorvastatin
CH$NAME: 7-[2-(4-fluorophenyl)-4-[(4-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(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O
CH$IUPAC: InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
CH$LINK: CHEBI 168285
CH$LINK: PUBCHEM CID:3364535
CH$LINK: INCHIKEY SOZOATLLFFVAPM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2610328

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-606
AC$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 8.179 min

MS$FOCUSED_ION: BASE_PEAK 573.2404
MS$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$SPLASH: splash10-004i-0090000000-1b744e3bcb68d9096065
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0347 C5H4N- 1 78.0349 -3.14
  85.0295 C4H5O2- 1 85.0295 0.21
  106.0298 C6H4NO- 1 106.0298 -0.47
  107.0378 C6H5NO- 1 107.0377 1.4
  108.0454 C6H6NO- 1 108.0455 -1.14
  134.0247 C7H4NO2- 1 134.0248 -0.22
  262.1037 C18H13FN- 1 262.1038 -0.03
  263.1119 C18H14FN- 1 263.1116 1.19
  276.1188 C19H15FN- 1 276.1194 -2.01
  278.135 C19H17FN- 1 278.1351 -0.33
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.0347 276168.2 11
  85.0295 1021996.8 42
  106.0298 586900.3 24
  107.0378 539154.3 22
  108.0454 880283.9 36
  134.0247 1551704.9 64
  262.1037 8296904 347
  263.1119 816450.8 34
  276.1188 759083 31
  278.135 23879696 999
//