ACCESSION: MSBNK-BAFG-CSL23111016386
RECORD_TITLE: Etofibrate; 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$NAME: Etofibrate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0fc0-9000000000-068c915d72611b86d056
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0064 2.7 23
  38.0141 2.5 22
  39.022 21.6 191
  41.0378 24.5 216
  42.0457 2.5 22
  43.0172 2.1 18
  45.0323 2.4 21
  49.0061 2.8 24
  50.014 18.8 166
  51.0219 38.3 339
  52.0177 19.1 169
  52.0287 8.5 75
  53.0376 32 283
  55.0168 58.4 517
  65.0368 4.1 36
  66.0451 2.5 22
  69.0319 4.6 40
  73.0272 1.6 14
  74.0134 13.5 119
  75.0216 25.8 228
  77.0369 5.8 51
  78.0327 112.8 999
  79.0402 14.7 130
  80.0483 69.6 616
  84.9819 3.5 30
  91.0524 1.8 15
  92.0473 1.7 15
  93.0554 3.3 29
  94.0395 2.6 23
  99.0424 21.7 192
  106.0269 1.4 12
  106.0629 2.3 20
  110.9977 4.4 38
  113.0581 3.2 28
  124.0375 6.8 60
//