ACCESSION: MSBNK-Eawag-EQ01101204
RECORD_TITLE: Siponimod; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0a4i-0900000000-b69b6e50a2ff8ea7c2dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 0.16
  81.0699 C6H9+ 1 81.0699 -0.02
  91.0542 C7H7+ 1 91.0542 -0.75
  117.0702 C9H9+ 1 117.0699 3.11
  119.0855 C9H11+ 1 119.0855 0.04
  146.06 C9H8NO+ 1 146.06 0.03
  159.0415 C8H6F3+ 1 159.0416 -0.69
  160.0756 C10H10NO+ 1 160.0757 -0.82
  160.112 C11H14N+ 1 160.1121 -0.68
  173.0572 C9H8F3+ 1 173.0573 -0.49
  178.1226 C11H16NO+ 1 178.1226 -0.05
  185.057 C10H8F3+ 1 185.0573 -1.42
  202.0777 C16H10+ 1 202.0777 0.22
  203.0832 C8H12FN2O3+ 1 203.0826 2.76
  241.1198 C14H16F3+ 1 241.1199 -0.09
  371.1983 C24H26F3+ 1 371.1981 0.43
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0699 1430350.5 29
  81.0699 2526635.2 52
  91.0542 1363650.1 28
  117.0702 605737.8 12
  119.0855 1330228.6 27
  146.06 4326434.5 90
  159.0415 47641148 999
  160.0756 1167011 24
  160.112 2435216 51
  173.0572 3230441.2 67
  178.1226 1045403.9 21
  185.057 805213.7 16
  202.0777 3954531.2 82
  203.0832 1051981.5 22
  241.1198 675362.2 14
  371.1983 873591.6 18
//
