ACCESSION: MSBNK-BAFG-CSL23111015371
RECORD_TITLE: Fingolimod; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4l-4900000000-cca51a6c016c5727130d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.0229 1.2 27
  41.0377 5.6 130
  43.0533 8.9 206
  55.0529 1.8 41
  57.0688 12.1 281
  65.0373 0.9 20
  69.0692 0.9 20
  71.0846 4 92
  77.0366 1.5 34
  79.0531 2.4 55
  91.0528 25.1 583
  103.0532 1.7 39
  105.0682 43 999
  115.0526 3 69
  116.0602 0.7 16
  117.068 5 116
  119.0839 3.8 88
  127.0526 2.3 53
  128.06 14.7 341
  129.0676 8.1 188
  130.0749 0.7 16
  131.0832 6.2 144
  141.0671 4.3 99
  142.0762 6.1 141
  143.0835 8.3 192
  145.0983 2.4 55
  155.0584 0.9 20
  155.0813 1.1 25
  156.0914 2.1 48
  157.0984 5.7 132
  255.2098 1.5 34
//