ACCESSION: MSBNK-BAFG-CSL23111016387
RECORD_TITLE: Etofibrate; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-022a-6900000000-f5751bc1cf0d006d254c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.038 26.4 35
  55.017 36.9 50
  69.0325 57.6 78
  73.0274 33 44
  78.0329 133 180
  80.0483 46.3 62
  99.0433 638.4 865
  106.0281 135.3 183
  106.0612 8.1 10
  110.9982 18.9 25
  113.0587 132.3 179
  114.0667 240.1 325
  124.0385 737.1 999
  129.009 24.4 33
  141.0087 25.3 34
  150.0542 14.2 19
  169.04 14.9 20
//