ACCESSION: MSBNK-BAFG-CSL23111015368
RECORD_TITLE: Fingolimod; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gdl-9300000000-1d27b9b8b33399ff3afe
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  37.0065 0.8 148
  38.0138 0.7 129
  39.022 3.9 721
  41.0379 1.7 314
  50.0142 2 370
  51.022 3.3 610
  62.0129 0.6 111
  63.0225 1.5 277
  65.0374 4.4 814
  76.0293 0.6 111
  77.0372 5.4 999
  78.0447 1.2 222
  79.0526 0.6 111
  89.0376 0.8 148
  91.0528 3.1 573
  102.0454 1.8 333
  103.0524 0.6 111
  115.0522 3.7 684
  126.0443 0.6 111
  127.0531 1.3 240
  128.0603 2.6 481
  141.0674 0.8 148
  152.0592 0.7 129
//