MassBank Record: MSBNK-BAFG-CSL23111016375
ACCESSION: MSBNK-BAFG-CSL23111016375
RECORD_TITLE: Etofibrate; 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$NAME: Etofibrate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H18ClNO5
CH$EXACT_MASS: 363.0874
CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
CH$LINK: CAS
31637-97-5
CH$LINK: INCHIKEY
XXRVYAFBUDSLJX-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 12.631 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0946
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: splash10-022a-4900000000-a087a276f1a91d863ba8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
41.0377 19.6 25
55.0169 22.1 28
69.0326 55.7 72
73.0271 35.3 46
78.0327 98 128
80.048 30 39
99.0432 548.8 716
106.0279 179.4 234
110.998 11.9 15
113.0585 183.2 239
114.0665 449.4 587
124.0383 764.8 999
129.0087 29.7 38
141.0084 33.6 43
150.0532 50.6 66
169.0399 34.7 45
//