ACCESSION: MSBNK-Eawag-EQ01101205
RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0a4i-0900000000-de528b938e592a03226f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.38
  79.0542 C6H7+ 1 79.0542 0.22
  81.0699 C6H9+ 1 81.0699 -0.12
  91.0542 C7H7+ 1 91.0542 -0.75
  109.0448 C7H6F+ 1 109.0448 -0.42
  117.0698 C9H9+ 1 117.0699 -0.35
  118.0649 C8H8N+ 1 118.0651 -1.61
  119.0856 C9H11+ 1 119.0855 1
  146.0599 C9H8NO+ 1 146.06 -0.81
  153.0508 C9H7F2+ 1 153.051 -1.33
  159.0415 C8H6F3+ 1 159.0416 -0.88
  160.0757 C10H10NO+ 1 160.0757 0.04
  160.1115 C11H14N+ 1 160.1121 -3.44
  173.0573 C9H8F3+ 1 173.0573 0.48
  202.0776 C16H10+ 1 202.0777 -0.61
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0697 1234571.6 22
  79.0542 721360.1 13
  81.0699 2041780.1 37
  91.0542 2483727.8 45
  109.0448 1481308.5 26
  117.0698 1245570.9 22
  118.0649 815559.1 14
  119.0856 698801.3 12
  146.0599 4131318.8 74
  153.0508 637472.4 11
  159.0415 55125720 999
  160.0757 1073401.1 19
  160.1115 651261.1 11
  173.0573 2138069 38
  202.0776 3675502.8 66
//
