ACCESSION: MSBNK-Eawag-EQ01101206
RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11012
CH$NAME: Siponimod
CH$NAME: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CH$NAME: 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H35F3N2O3
CH$EXACT_MASS: 516.2599776
CH$SMILES: CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O
CH$IUPAC: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)
CH$LINK: PUBCHEM CID:44599207
CH$LINK: INCHIKEY KIHYPELVXPAIDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34233595
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549
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 13.993 min
MS$FOCUSED_ION: BASE_PEAK 517.267
MS$FOCUSED_ION: PRECURSOR_M/Z 517.2673
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$SPLASH: splash10-0a4i-0900000000-bc895089432616597786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -1.38
  79.0541 C6H7+ 1 79.0542 -1.33
  81.07 C6H9+ 1 81.0699 0.92
  91.0542 C7H7+ 1 91.0542 -0.25
  105.0698 C8H9+ 1 105.0699 -0.41
  109.0448 C7H6F+ 1 109.0448 -0.35
  117.07 C9H9+ 1 117.0699 0.63
  118.0651 C8H8N+ 1 118.0651 -0.19
  133.0447 C9H6F+ 1 133.0448 -0.46
  139.0354 C8H5F2+ 1 139.0354 -0.19
  146.0601 C9H8NO+ 1 146.06 0.34
  153.0511 C9H7F2+ 1 153.051 0.27
  159.0415 C8H6F3+ 1 159.0416 -0.97
  160.0751 C10H10NO+ 1 160.0757 -3.77
  202.0777 C16H10+ 1 202.0777 0.07
  203.0837 C8H12FN2O3+ 1 203.0826 4.94
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0698 782156.1 20
  79.0541 764002.3 20
  81.07 1032665.3 27
  91.0542 2524286.8 66
  105.0698 503881.7 13
  109.0448 6894216.5 181
  117.07 758368.6 19
  118.0651 1480974.4 38
  133.0447 1052512.1 27
  139.0354 1043552.2 27
  146.0601 2014000.2 52
  153.0511 518165.3 13
  159.0415 37982168 999
  160.0751 442343.1 11
  202.0777 3857713 101
  203.0837 963964.8 25
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