ACCESSION: MSBNK-BAFG-CSL2311107690
RECORD_TITLE: Diclofenac; 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$NAME: Diclofenac
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.0167
CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
CH$LINK: CAS 15307-86-5
CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 12.622 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
MS$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$SPLASH: splash10-0ufr-0900000000-51f07c0cf21be99b2dcd
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  51.0289 0.5 29
  74.0182 0.7 41
  75.0251 1.2 70
  76.0355 0.4 23
  77.0411 2.2 130
  98.0147 0.5 29
  99.0231 1.3 76
  100.0295 0.6 35
  101.0398 1 59
  102.0457 0.5 29
  124.0302 0.7 41
  125.0388 2.6 153
  126.0455 2.7 159
  127.0533 2.1 124
  128.0544 0.7 41
  139.0548 0.6 35
  140.0514 0.5 29
  149.039 1.9 112
  150.0464 16.9 999
  150.0874 0.5 29
  151.0534 16 945
  152.0567 5.9 348
  153.0557 1.7 100
  166.0648 0.4 23
  176.0476 2.7 159
  177.0568 10.8 638
  178.064 7.8 461
  179.0731 2.9 171
  214.0398 0.5 29
//