ACCESSION: MSBNK-BAFG-CSL23111016379
RECORD_TITLE: Etofibrate; 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$NAME: Etofibrate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-006t-9600000000-26cb22a1c47c0ff8c0a2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.0221 9 19
  41.0377 22 47
  51.0216 9.8 21
  53.0371 6.3 13
  55.017 64.5 138
  69.0323 40.7 87
  70.0402 5.7 12
  73.0271 18.1 38
  75.0216 7.3 15
  77.0372 5.3 11
  78.0328 166 357
  79.0401 7.3 15
  80.0482 85 182
  93.0555 7.3 15
  94.0399 5.1 10
  99.0432 464.1 999
  106.0275 54.8 117
  106.0626 9.9 21
  110.9979 19.3 41
  113.058 59.4 127
  114.0661 61.5 132
  122.0234 5.7 12
  124.0381 405.7 873
  129.0083 11.1 23
  139.0038 6.6 14
  141.0086 12.2 26
//