ACCESSION: MSBNK-Eawag-EQ01069453
RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10694
CH$NAME: Ezetimibe
CH$NAME: 1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CH$NAME: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H21F2NO3
CH$EXACT_MASS: 409.14895
CH$SMILES: C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O
CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2
CH$LINK: CAS 163222-33-1
CH$LINK: CHEBI 182271
CH$LINK: PUBCHEM CID:4979942
CH$LINK: INCHIKEY OLNTVTPDXPETLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4160369
AC$INSTRUMENT: Exploris 240 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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-437
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 9.765 min
MS$FOCUSED_ION: BASE_PEAK 408.1416
MS$FOCUSED_ION: PRECURSOR_M/Z 408.1417
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 3.15.1.1
PK$SPLASH: splash10-00di-0390000000-56e4670caf32e56f6cd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0189 C4H3O- 1 67.0189 -0.54
  93.0344 C6H5O- 1 93.0346 -2.23
  95.0303 C6H4F- 1 95.0303 0.2
  106.0424 C7H6O- 1 106.0424 -0.18
  119.0502 C8H7O- 1 119.0502 -0.19
  132.058 C9H8O- 1 132.0581 -0.12
  137.0409 C8H6FO- 1 137.0408 0.79
  147.0818 C10H11O- 1 147.0815 1.52
  163.0568 C10H8FO- 2 163.0565 2.14
  175.0765 C11H11O2- 1 175.0765 0.03
  251.1083 C17H15O2- 2 251.1078 2.18
  271.114 C17H16FO2- 3 271.114 0.11
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.0189 138416.3 11
  93.0344 287680.1 24
  95.0303 436983 37
  106.0424 454292.6 39
  119.0502 903188.8 78
  132.058 758559.8 65
  137.0409 390817.3 33
  147.0818 449495 38
  163.0568 254772.2 22
  175.0765 1647884.1 142
  251.1083 356950.2 30
  271.114 11530181 999
//
