ACCESSION: MSBNK-Eawag-EQ01101208
RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 70%; 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 70 % (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$SPLASH: splash10-0a4i-5900000000-ec2b2bad69594963eb6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0136 C3H2F+ 1 57.0135 1.76
  59.0292 C3H4F+ 1 59.0292 -0.03
  63.023 C5H3+ 1 63.0229 0.66
  65.0386 C5H5+ 1 65.0386 -0.26
  75.0229 C6H3+ 1 75.0229 -0.79
  77.0022 C5HO+ 1 77.0022 -0.41
  77.0386 C6H5+ 1 77.0386 0.87
  78.0465 C6H6+ 1 78.0464 1.08
  79.0543 C6H7+ 1 79.0542 0.7
  83.0292 C5H4F+ 1 83.0292 0.11
  89.0386 C7H5+ 1 89.0386 -0.14
  90.0463 C7H6+ 1 90.0464 -1.04
  91.0542 C7H7+ 1 91.0542 -0.5
  93.0133 C6H2F+ 1 93.0135 -2.6
  95.0491 C6H7O+ 1 95.0491 -0.49
  98.015 C8H2+ 1 98.0151 -0.85
  99.0229 C8H3+ 1 99.0229 -0.21
  103.0542 C8H7+ 1 103.0542 0.03
  105.0446 C6H5N2+ 1 105.0447 -1.01
  109.0448 C7H6F+ 1 109.0448 -0.28
  115.0542 C9H7+ 1 115.0542 -0.48
  118.0652 C8H8N+ 1 118.0651 0.45
  119.0291 C8H4F+ 1 119.0292 -0.17
  127.0351 C7H5F2+ 1 127.0354 -2.55
  128.062 C10H8+ 1 128.0621 -0.03
  133.0449 C9H6F+ 1 133.0448 0.35
  139.0353 C8H5F2+ 1 139.0354 -0.52
  141.0253 C6H3F2N2+ 1 141.0259 -3.82
  147.0354 C8H4FN2+ 1 147.0353 0.66
  159.0416 C8H6F3+ 1 159.0416 -0.01
  202.0779 C16H10+ 2 202.0777 0.9
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.0136 251919 11
  59.0292 257418.3 11
  63.023 763127.1 35
  65.0386 1232908.1 57
  75.0229 500991.2 23
  77.0022 563248.6 26
  77.0386 870279.4 40
  78.0465 402413.7 18
  79.0543 596240.6 27
  83.0292 5395122 249
  89.0386 2508454.8 116
  90.0463 1022864.6 47
  91.0542 1790467 82
  93.0133 232454.4 10
  95.0491 910856.6 42
  98.015 342318.3 15
  99.0229 2427158 112
  103.0542 606378.3 28
  105.0446 480914.2 22
  109.0448 21597050 999
  115.0542 1194501 55
  118.0652 450505.3 20
  119.0291 901658.1 41
  127.0351 351010.3 16
  128.062 246922.4 11
  133.0449 689130.2 31
  139.0353 600806.8 27
  141.0253 366878.8 16
  147.0354 1905782.5 88
  159.0416 1548128.2 71
  202.0779 3274332.2 151
//
