MassBank Record: MSBNK-BAFG-CSL23111015366
ACCESSION: MSBNK-BAFG-CSL23111015366
RECORD_TITLE: Fingolimod; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0uy0-9100000000-46f950e31d6cdf432620
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
37.0069 1.1 281
38.0145 1 256
39.0222 3.8 973
41.038 0.8 204
49.0071 0.5 128
50.0144 2.5 640
51.0222 3.9 999
52.03 0.5 128
61.0068 0.5 128
62.0132 1.2 307
63.0218 1.5 384
65.0369 1.9 486
74.0145 0.6 153
75.0212 0.5 128
77.0368 2.6 666
78.0449 0.5 128
89.038 0.9 230
91.0536 0.6 153
102.0453 0.8 204
115.0522 1.4 358
126.045 0.7 179
128.0636 0.5 128
//