ACCESSION: MSBNK-Eawag-EQ01101203
RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 25%; 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 25 % (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$SPLASH: splash10-0a4i-0930000000-bc54e1efb82da5e17c32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 -0.06
  81.0698 C6H9+ 1 81.0699 -1.06
  91.0542 C7H7+ 1 91.0542 -0.5
  119.0854 C9H11+ 1 119.0855 -1.24
  146.06 C9H8NO+ 1 146.06 -0.39
  159.0414 C8H6F3+ 1 159.0416 -1.07
  160.0763 C10H10NO+ 2 160.0757 3.76
  160.112 C11H14N+ 1 160.1121 -0.68
  173.0571 C9H8F3+ 1 173.0573 -0.93
  178.1224 C11H16NO+ 1 178.1226 -1.08
  185.0568 C10H8F3+ 1 185.0573 -2.25
  202.0777 C16H10+ 1 202.0777 -0.16
  203.0829 C8H12FN2O3+ 1 203.0826 1.11
  211.0726 C12H10F3+ 1 211.0729 -1.28
  239.1039 C14H14F3+ 1 239.1042 -1.14
  241.1197 C14H16F3+ 1 241.1199 -0.72
  348.1575 C20H21F3NO+ 2 348.157 1.61
  371.1986 C24H26F3+ 1 371.1981 1.33
  386.223 C25H29F3+ 2 386.2216 3.56
  416.2194 C25H29F3NO+ 2 416.2196 -0.49
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  69.0699 1231070.2 43
  81.0698 2556850.2 90
  91.0542 350356.2 12
  119.0854 1517241.2 53
  146.06 2488816.8 88
  159.0414 28200990 999
  160.0763 883391 31
  160.112 7633212 270
  173.0571 3214775.5 113
  178.1224 4651996.5 164
  185.0568 630063.3 22
  202.0777 3810630.5 134
  203.0829 963310.9 34
  211.0726 826511.1 29
  239.1039 3799869 134
  241.1197 8821635 312
  348.1575 1708940.6 60
  371.1986 1966604.8 69
  386.223 1227816.5 43
  416.2194 1201148 42
//
