ACCESSION: MSBNK-Eawag-EQ01101756
RECORD_TITLE: Apremilast; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-9500000000-389ba01f278146aa956a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.39
  77.9782 CH2O2S- 1 77.9781 1.87
  78.986 CH3O2S- 1 78.9859 1.13
  79.9573 O3S- 1 79.9574 -0.26
  93.0016 C2H5O2S- 1 93.0016 0.67
  117.0459 C7H5N2- 2 117.0458 0.92
  132.0455 C8H6NO- 2 132.0455 0.38
  149.0245 C8H5O3- 2 149.0244 0.59
  159.0562 C9H7N2O- 1 159.0564 -1.19
  160.0403 C9H6NO2- 1 160.0404 -0.91
  161.0357 C8H5N2O2- 2 161.0357 0.48
  187.0152 C9H3N2O3- 2 187.0149 1.41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.9624 20863870 999
  77.9782 622201.6 29
  78.986 4491839.5 215
  79.9573 1195942 57
  93.0016 1720568.1 82
  117.0459 911809.9 43
  132.0455 1239976.4 59
  149.0245 277786.8 13
  159.0562 617439.7 29
  160.0403 1932528.1 92
  161.0357 9990197 478
  187.0152 3664137.8 175
//
