ACCESSION: MSBNK-BAFG-CSL23111016380
RECORD_TITLE: Etofibrate; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-005a-9100000000-8d2daf50ef50dcd267c2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39.0221 13.7 75
  41.0377 26.1 143
  42.0455 3.2 17
  45.0321 3 16
  50.0138 6.6 36
  51.0218 21.3 117
  52.0169 5.9 32
  52.0295 3 16
  53.0376 21.3 117
  55.0169 91.3 503
  65.0373 4.2 23
  69.0322 17.5 96
  70.04 3.6 19
  73.0267 5.2 28
  74.0135 5 27
  75.0213 19.9 109
  77.0372 7.5 41
  78.0327 181.3 999
  79.0403 13.6 74
  80.0483 123.2 678
  93.0561 5.6 30
  94.0396 5.6 30
  99.0426 149.8 825
  106.0271 13.7 75
  106.0635 6.6 36
  110.9977 15.3 84
  113.058 16.9 93
  114.0655 4.2 23
  122.0212 3.3 18
  124.0379 92.2 508
  129.0084 2 11
  139.0031 4.1 22
  141.008 2.4 13
//