ACCESSION: MSBNK-BAFG-CSL23111015361
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$SPLASH: splash10-0a4i-3910000000-4aabdaedb129f99dbdb3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  39.0222 0.9 16
  41.0379 3.7 67
  43.0533 7.1 129
  55.0534 1.4 25
  57.0686 16.8 307
  65.0375 0.6 10
  69.0691 1.3 23
  71.0841 8.5 155
  77.0374 1.1 20
  79.0525 1.4 25
  91.0527 15.3 279
  103.0525 0.8 14
  105.0682 54.6 999
  115.0523 1.6 29
  117.0674 5.9 107
  119.0833 4.2 76
  127.0519 1 18
  128.0609 10.2 186
  129.0678 9.8 179
  131.0835 10.9 199
  133.099 0.6 10
  141.0678 3.1 56
  142.0762 6.1 111
  143.0839 17.6 322
  145.0997 3.3 60
  155.0595 0.9 16
  156.0897 1.8 32
  157.099 14.5 265
  171.114 1.1 20
  229.195 1 18
  243.209 1.2 21
  255.2087 15.7 287
//