ACCESSION: MSBNK-Eawag-EQ01101757
RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-03di-9000000000-d65250e709785df2b6f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.57
  78.986 CH3O2S- 1 78.9859 1.51
  79.9574 O3S- 1 79.9574 0.31
  93.0018 C2H5O2S- 1 93.0016 1.9
  161.0359 C8H5N2O2- 2 161.0357 1.43
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  63.9624 19238454 999
  78.986 975621.4 50
  79.9574 958586 49
  93.0018 424777.5 22
  161.0359 1534746.5 79
//
