ACCESSION: MSBNK-BAFG-CSL23111016382
RECORD_TITLE: Etofibrate; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0059-9000000000-3ea7a41d8236ad30464f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  37.0063 2.8 17
  38.014 2.4 15
  39.0221 19.8 123
  41.0379 28.9 180
  42.0458 4.1 25
  43.0169 2.1 13
  45.0327 3.3 20
  49.0064 2.7 16
  50.0138 12.6 78
  51.022 36.9 230
  52.0174 11.9 74
  52.0289 6.9 43
  53.0376 32.9 205
  55.017 87.5 547
  65.0373 4.8 30
  69.0319 11.6 72
  70.0396 2 12
  73.027 2.6 16
  74.0139 10.8 67
  75.0218 28 175
  77.0373 8 50
  78.0328 159.7 999
  79.0406 16.8 105
  80.0483 103 644
  84.9824 2.7 16
  91.0531 1.7 10
  92.0479 1.8 11
  93.0555 4.4 27
  94.0399 4.5 28
  99.0427 52.9 330
  106.0273 3.4 21
  106.0633 3.2 20
  110.998 7.2 45
  113.0576 5.9 36
  122.0223 1.7 10
  124.0374 21.2 132
  139.0031 1.7 10
//