ACCESSION: MSBNK-BAFG-CSL23111015365
RECORD_TITLE: Fingolimod; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-002f-8900000000-c01d5330711b1c39bfe9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  38.0139 0.5 24
  39.0222 1.9 91
  41.0377 3.9 188
  43.053 2.9 139
  51.0219 0.8 38
  55.0534 0.7 33
  57.0684 2.4 115
  65.0376 4.4 212
  77.0372 5.6 270
  78.0444 0.6 28
  79.0525 3.4 164
  91.0524 20.7 999
  103.053 4.6 222
  104.0614 0.7 33
  105.0675 8.7 419
  115.0521 5.8 279
  116.0598 1.2 57
  117.0687 1.4 67
  119.0836 0.8 38
  127.0524 2 96
  128.0601 11.1 535
  129.0686 2.4 115
  131.0834 0.6 28
  141.0674 5.2 250
  142.074 2.1 101
  143.0832 0.5 24
  153.0702 0.4 19
  155.084 1.3 62
  156.0901 0.7 33
//