ACCESSION: MSBNK-Eawag-EQ01069454
RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00lr-1910000000-986f87f2f6e1c2fdeba5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0345 C6H5O- 1 93.0346 -1.16
  95.0302 C6H4F- 1 95.0303 -0.36
  106.0424 C7H6O- 1 106.0424 0.03
  110.0412 C6H5FN- 1 110.0412 0.11
  119.0502 C8H7O- 1 119.0502 -0.06
  131.0501 C9H7O- 1 131.0502 -0.81
  132.058 C9H8O- 1 132.0581 -0.12
  137.0408 C8H6FO- 1 137.0408 -0.33
  145.066 C10H9O- 1 145.0659 0.72
  147.0819 C10H11O- 1 147.0815 2.56
  149.0413 C9H6FO- 2 149.0408 3.17
  151.0566 C9H8FO- 1 151.0565 0.79
  163.0564 C10H8FO- 1 163.0565 -0.11
  175.0765 C11H11O2- 1 175.0765 0.12
  271.1142 C17H16FO2- 3 271.114 0.67
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  93.0345 539680.7 196
  95.0302 860036.8 312
  106.0424 573829.6 208
  110.0412 383919.2 139
  119.0502 2427866.2 883
  131.0501 390500.9 142
  132.058 2745576.2 999
  137.0408 570342.9 207
  145.066 264668.9 96
  147.0819 302725.4 110
  149.0413 134498.1 48
  151.0566 199439.1 72
  163.0564 284361 103
  175.0765 958282 348
  271.1142 1274803.6 463
//
