ACCESSION: MSBNK-Eawag-EQ01156256
RECORD_TITLE: para-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-0190000000-c3fdeafe4850f01238a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0349 C5H4N- 1 78.0349 -0.21
  85.0295 C4H5O2- 1 85.0295 -0.24
  106.0299 C6H4NO- 1 106.0298 1.04
  107.0377 C6H5NO- 1 107.0377 0.05
  108.0454 C6H6NO- 1 108.0455 -0.51
  134.0251 C7H4NO2- 1 134.0248 2.74
  260.0883 C18H11FN- 1 260.0881 0.65
  262.1038 C18H13FN- 1 262.1038 0.08
  263.1115 C18H14FN- 1 263.1116 -0.31
  276.1193 C19H15FN- 1 276.1194 -0.46
  278.135 C19H17FN- 1 278.1351 -0.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.0349 847338.9 55
  85.0295 365309.4 23
  106.0299 404465.5 26
  107.0377 1212820.4 79
  108.0454 705445.1 46
  134.0251 644547.9 42
  260.0883 473650.3 30
  262.1038 15319257 999
  263.1115 210031.6 13
  276.1193 333549.2 21
  278.135 3466064 226
//