ACCESSION: MSBNK-BAFG-CSL23111015373
RECORD_TITLE: Fingolimod; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Fingolimod
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₃₃NO₂
CH$EXACT_MASS: 307.2511
CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
CH$LINK: CAS 162359-55-9
CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.17 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 308.2584
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-3910000000-dbfaad6d5b769617d3a1
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0219 0.7 17
  41.0377 2.8 70
  43.0538 5.1 128
  55.0531 1.3 32
  57.0689 12.8 321
  65.0377 0.6 15
  69.0683 1.3 32
  71.0842 7.1 178
  77.0374 0.7 17
  79.0532 1.4 35
  91.0531 13.5 338
  103.0526 0.6 15
  105.0687 39.8 999
  115.0523 1.5 37
  117.0686 5.1 128
  119.0843 3.5 87
  127.0516 1.4 35
  128.0605 7.6 190
  129.0684 7.1 178
  130.0775 0.5 12
  131.0843 8 200
  133.0988 0.5 12
  141.069 2 50
  142.0766 4.7 117
  143.0844 14 351
  145.0992 3 75
  155.0583 0.7 17
  156.094 1.3 32
  157.0999 11.5 288
  159.1149 0.4 10
  161.0927 1 25
  171.1137 0.5 12
  203.1775 1.5 37
  229.1944 1 25
  243.2102 2.1 52
  255.21 16.6 416
  273.2183 0.4 10
  308.2609 0.8 20
//