ACCESSION: MSBNK-Eawag-EQ01101207
RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-1900000000-f4017d48c2030cdc66aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.84
  69.0698 C5H9+ 1 69.0699 -1.05
  77.0386 C6H5+ 1 77.0386 -0.12
  78.0464 C6H6+ 1 78.0464 0.1
  79.054 C6H7+ 1 79.0542 -2.68
  81.0698 C6H9+ 1 81.0699 -0.96
  83.0291 C5H4F+ 1 83.0292 -0.99
  89.0384 C7H5+ 1 89.0386 -1.85
  90.0465 C7H6+ 1 90.0464 1.33
  91.0542 C7H7+ 1 91.0542 -0.67
  95.0492 C6H7O+ 1 95.0491 0.16
  99.0228 C8H3+ 1 99.0229 -1.52
  105.0448 C6H5N2+ 1 105.0447 0.59
  105.0699 C8H9+ 1 105.0699 0.61
  109.0448 C7H6F+ 1 109.0448 -0.49
  115.054 C9H7+ 1 115.0542 -1.81
  117.0699 C9H9+ 1 117.0699 0.24
  118.065 C8H8N+ 1 118.0651 -0.9
  119.029 C8H4F+ 1 119.0292 -1.19
  127.0351 C7H5F2+ 1 127.0354 -2.25
  133.0445 C9H6F+ 1 133.0448 -2.52
  137.0394 C8H6FO+ 1 137.0397 -2.29
  139.0353 C8H5F2+ 1 139.0354 -0.3
  146.0599 C9H8NO+ 1 146.06 -0.91
  147.0352 C8H4FN2+ 1 147.0353 -0.69
  159.0415 C8H6F3+ 1 159.0416 -0.78
  202.0776 C16H10+ 1 202.0777 -0.46
  203.0832 C8H12FN2O3+ 1 203.0826 2.84
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0385 679462.4 28
  69.0698 251045.5 10
  77.0386 749781.1 31
  78.0464 302075.1 12
  79.054 865187.2 36
  81.0698 310121.1 12
  83.0291 873051.9 36
  89.0384 625802.2 26
  90.0465 609275.8 25
  91.0542 2382211.8 99
  95.0492 742713.9 31
  99.0228 553882.8 23
  105.0448 394634 16
  105.0699 359237.8 15
  109.0448 23899394 999
  115.054 892946.2 37
  117.0699 268177.6 11
  118.065 1355193.4 56
  119.029 661362.2 27
  127.0351 240958.8 10
  133.0445 1124942.1 47
  137.0394 287647.4 12
  139.0353 1466019.9 61
  146.0599 265173.6 11
  147.0352 2311653.8 96
  159.0415 12166770 508
  202.0776 3505351.5 146
  203.0832 1177796.9 49
//
