ACCESSION: MSBNK-Eawag-EQ01101754
RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11017
CH$NAME: Apremilast
CH$NAME: Apremilast, (+/-)-
CH$NAME: N-[2-[(1S)-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H24N2O7S
CH$EXACT_MASS: 460.1304221
CH$SMILES: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
CH$IUPAC: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)
CH$LINK: CAS 608141-41-9
CH$LINK: PUBCHEM CID:11561674
CH$LINK: INCHIKEY IMOZEMNVLZVGJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8327223
AC$INSTRUMENT: Q Exactive
AC$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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.801 min
MS$FOCUSED_ION: BASE_PEAK 459.1239
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 240633702.71
MS$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$SPLASH: splash10-03di-9710000000-8ed77c28adaf6e4e53f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.63
  77.9782 CH2O2S- 1 77.9781 1.77
  78.986 CH3O2S- 1 78.9859 1.13
  79.9575 O3S- 1 79.9574 2.13
  93.0016 C2H5O2S- 1 93.0016 0.75
  132.0456 C8H6NO- 2 132.0455 1.08
  160.0278 C8H4N2O2- 2 160.0278 -0.13
  160.0407 C9H6NO2- 2 160.0404 1.66
  161.0357 C8H5N2O2- 2 161.0357 0.48
  183.0566 C11H7N2O- 2 183.0564 1.11
  185.0359 C4H11NO5S- 2 185.0363 -2.55
  187.0151 C9H3N2O3- 2 187.0149 1
  201.0305 C10H5N2O3- 2 201.0306 -0.49
  203.0464 C10H7N2O3- 2 203.0462 0.74
  291.0771 C17H11N2O3- 2 291.0775 -1.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9624 22207560 969
  77.9782 400175.7 17
  78.986 16823798 734
  79.9575 677470.8 29
  93.0016 3539087.8 154
  132.0456 654775.5 28
  160.0278 894069.8 39
  160.0407 3347396.8 146
  161.0357 22875576 999
  183.0566 766042.4 33
  185.0359 427096.6 18
  187.0151 7999600.5 349
  201.0305 437976.2 19
  203.0464 3629631.2 158
  291.0771 843398.4 36
//
