ACCESSION: MSBNK-BAFG-CSL2311095527
RECORD_TITLE: Sertaconazole; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$NAME: Sertaconazole
CH$COMPOUND_CLASS: Fungicide; Pharmaceutical; Antimicrobial
CH$FORMULA: C₂₀H₁₅Cl₃N₂OS
CH$EXACT_MASS: 435.9971
CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
CH$LINK: CAS 99592-32-2
CH$LINK: INCHIKEY JLGKQTAYUIMGRK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 10.403 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 437.0043
MS$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$SPLASH: splash10-0udj-2900000000-457cd4fd16b5dbeb8dbb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  68.9832 14.6 183
  69.0483 3.5 43
  74.0183 4.2 52
  75.0258 14.1 177
  75.0572 0.9 11
  76.0334 3.6 45
  77.0418 1 12
  78.9424 1.3 16
  81.0471 4 50
  82.0573 0.9 11
  88.0314 1.1 13
  89.0396 2.1 26
  92.9804 3.5 43
  99.0009 1.1 13
  99.0215 0.8 10
  101.0391 21.5 270
  102.0473 79.5 999
  110.9983 3.9 49
  113.0396 1.4 17
  114.0466 5.7 71
  118.9951 1.6 20
  120.0023 3.4 42
  122.9988 1.1 13
  129.0437 1.5 18
  136.0073 2.1 26
  137.0149 4.3 54
  145.0109 59.5 747
  145.048 0.8 10
  146.0181 21.3 267
  149.0157 16.3 204
  154.9712 5.4 67
  180.9868 13.9 174
  181.0096 0.9 11
  189.0698 1.6 20
  232.0319 1.2 15
  233.0407 0.9 11
  234.052 1.1 13
//