ACCESSION: MSBNK-Eawag-EQ01069455
RECORD_TITLE: Ezetimibe; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0159-1900000000-2655061fbd06bb1d4014
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0344 C6H5O- 1 93.0346 -1.57
  95.0301 C6H4F- 1 95.0303 -1.25
  106.0423 C7H6O- 1 106.0424 -0.69
  110.041 C6H5FN- 1 110.0412 -1.69
  119.0502 C8H7O- 1 119.0502 -0.51
  121.0456 C8H6F- 1 121.0459 -2.26
  130.0425 C9H6O- 1 130.0424 0.71
  131.0502 C9H7O- 1 131.0502 -0.35
  132.058 C9H8O- 1 132.0581 -0.23
  137.0405 C8H6FO- 1 137.0408 -2.22
  145.0658 C10H9O- 1 145.0659 -0.44
  175.0769 C11H11O2- 2 175.0765 2.47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  93.0344 626134.2 179
  95.0301 835072.4 239
  106.0423 174848.3 50
  110.041 435542.9 124
  119.0502 3489531 999
  121.0456 186803.1 53
  130.0425 223892.4 64
  131.0502 765315.3 219
  132.058 2684882 768
  137.0405 247407.6 70
  145.0658 298340 85
  175.0769 175803.6 50
//
