ACCESSION: MSBNK-BAFG-CSL2311095521
RECORD_TITLE: Sertaconazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udj-2900000000-d147e5d643cb6325e7ef
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  68.9831 15.7 174
  69.0481 3 33
  74.0182 5.3 59
  75.0257 18.1 201
  76.0335 6 66
  78.9429 1.6 17
  81.047 4.5 50
  88.0324 1.4 15
  89.0405 1.4 15
  92.9807 5.1 56
  94.9961 1 11
  101.0392 20.8 231
  102.0475 89.7 999
  110.9997 3.7 41
  113.0386 2.2 24
  114.0462 7 77
  118.9954 2.1 23
  120.0026 3.4 37
  122.9997 1.4 15
  129.0448 1.6 17
  136.0077 1.6 17
  137.0151 2 22
  145.0111 50.9 566
  146.0187 12.6 140
  149.0151 12.9 143
  154.9716 5 55
  180.9872 5.7 63
  189.0695 1.3 14
  200.0644 1.3 14
  232.0322 1.7 18
//