ACCESSION: MSBNK-Eawag-EQ01101752
RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0fb9-9151100000-91318740f66d751c1482
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.45
  78.986 CH3O2S- 1 78.9859 0.93
  93.0016 C2H5O2S- 1 93.0016 0.26
  160.0404 C9H6NO2- 2 160.0404 0.23
  161.0357 C8H5N2O2- 2 161.0357 0.58
  203.0464 C10H7N2O3- 2 203.0462 0.74
  212.0149 C9H8O4S- 2 212.0149 -0.08
  333.088 C19H13N2O4- 2 333.0881 -0.36
  379.1302 C21H19N2O5- 1 379.1299 0.79
  399.1023 C20H19N2O5S- 1 399.102 0.59
  441.1134 C22H21N2O6S- 1 441.1126 1.83
  459.1235 C22H23N2O7S- 1 459.1231 0.74
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.9624 7630411 229
  78.986 33185776 999
  93.0016 747110.4 22
  160.0404 2612768.8 78
  161.0357 3283204.2 98
  203.0464 23196620 698
  212.0149 380587.3 11
  333.088 359063.7 10
  379.1302 2963574.2 89
  399.1023 3771641.2 113
  441.1134 2928554.8 88
  459.1235 2853615 85
//
