ACCESSION: MSBNK-Eawag-EQ01101209
RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 80%; 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 80 % (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$SPLASH: splash10-0a59-9310000000-80ab2b7a54250bb0afbd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0135 C3H2F+ 1 57.0135 -0.25
  59.0291 C3H4F+ 1 59.0292 -0.93
  63.0229 C5H3+ 1 63.0229 -0.92
  65.0386 C5H5+ 1 65.0386 -0.14
  75.0229 C6H3+ 1 75.0229 -0.9
  77.0022 C5HO+ 1 77.0022 0.28
  77.0387 C6H5+ 1 77.0386 1.36
  78.0464 C6H6+ 1 78.0464 0.39
  83.0291 C5H4F+ 1 83.0292 -0.63
  89.0385 C7H5+ 1 89.0386 -0.74
  90.0463 C7H6+ 1 90.0464 -0.62
  91.0541 C7H7+ 1 91.0542 -0.92
  93.0134 C6H2F+ 1 93.0135 -1.13
  95.049 C6H7O+ 1 95.0491 -1.85
  98.0151 C8H2+ 1 98.0151 0.32
  99.0229 C8H3+ 1 99.0229 -0.21
  103.0543 C8H7+ 1 103.0542 0.99
  105.0447 C6H5N2+ 1 105.0447 -0.14
  109.0448 C7H6F+ 1 109.0448 -0.28
  115.0542 C9H7+ 1 115.0542 0.18
  119.0291 C8H4F+ 1 119.0292 -0.62
  133.045 C9H6F+ 1 133.0448 1.26
  141.0258 C6H3F2N2+ 1 141.0259 -0.47
  147.0354 C8H4FN2+ 1 147.0353 0.86
  202.0777 C16H10+ 1 202.0777 0.07
  203.083 C8H12FN2O3+ 1 203.0826 1.56
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0135 2010384.9 191
  59.0291 912178.9 87
  63.0229 2590498.8 247
  65.0386 1782103.6 170
  75.0229 811088.9 77
  77.0022 590777.5 56
  77.0387 728470.2 69
  78.0464 282086.1 26
  83.0291 10467389 999
  89.0385 4724104.5 450
  90.0463 829881.3 79
  91.0541 1170303.2 111
  93.0134 718332 68
  95.049 835894.2 79
  98.0151 1914538.8 182
  99.0229 3865742.5 368
  103.0543 214087.5 20
  105.0447 349322 33
  109.0448 10320152 984
  115.0542 1570900 149
  119.0291 459657.5 43
  133.045 379739.8 36
  141.0258 313842.1 29
  147.0354 580173 55
  202.0777 3508668.2 334
  203.083 836982.2 79
//
