ACCESSION: MSBNK-BAFG-CSL2311095517
RECORD_TITLE: Sertaconazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-0udj-4900000000-153995640d183eab48c8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  51.0317 1.2 18
  67.9765 0.8 12
  68.9837 15.7 237
  69.0499 1.8 27
  73.0109 0.7 10
  74.0192 7.4 112
  75.0264 22.3 337
  75.0617 0.7 10
  76.0335 9.7 146
  77.043 1.1 16
  78.9423 1.2 18
  81.047 4.2 63
  82.0543 0.7 10
  87.025 0.7 10
  88.0321 2.2 33
  89.0421 2 30
  92.9808 6 90
  94.9985 0.8 12
  98.0156 0.7 10
  99.0023 0.8 12
  99.0228 0.7 10
  101.0397 18.1 273
  102.0476 66 999
  111.0005 3.7 56
  113.0387 2.7 40
  114.0464 7.2 108
  118.9948 1.7 25
  120.0026 4.4 66
  123.0004 0.8 12
  129.0456 1.2 18
  136.0069 1.7 25
  137.0154 1.1 16
  145.0111 38.7 585
  146.0184 6.6 99
  149.0149 8.3 125
  154.9716 4 60
  180.9883 2.2 33
  189.0679 1.4 21
  200.062 0.7 10
  232.032 0.7 10
//