ACCESSION: MSBNK-BAFG-CSL23111016388
RECORD_TITLE: Etofibrate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-9000000000-d2aa3b091cc1ceb736e8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  35.9985 0.5 9
  37.0062 2.7 52
  38.0015 1.1 21
  38.0138 2.8 54
  39.0221 21.4 418
  40.0299 0.9 17
  41.0376 16.6 324
  42.0452 1.2 23
  43.017 1.3 25
  45.0327 1.2 23
  49.0061 4.3 84
  50.014 24.9 486
  51.0117 0.9 17
  51.0219 38.9 760
  52.0175 19.5 381
  52.0285 15.6 304
  53.0121 0.6 11
  53.0376 23.8 465
  55.0169 26.6 520
  65.0372 3.5 68
  66.0448 1.3 25
  67.0397 0.8 15
  69.0316 2 39
  73.0059 1.5 29
  73.0266 0.6 11
  74.0137 20.9 408
  75.0217 17 332
  76.03 0.7 13
  77.0367 4.1 80
  78.0327 51.1 999
  79.0403 11.2 218
  80.0482 24.7 482
  84.9819 2.7 52
  89.0369 0.6 11
  91.0535 0.7 13
  92.0482 1.6 31
  93.0558 0.9 17
  94.0403 0.8 15
  99.043 2.9 56
  106.0655 0.5 9
  110.9975 0.8 15
  124.0365 0.7 13
//