ACCESSION: MSBNK-BAFG-CSL2311095526
RECORD_TITLE: Sertaconazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-0f6t-1900000000-a2cabffa3db360ea4a92
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  68.9831 14.3 178
  69.0474 4 49
  74.0187 2.5 31
  75.0259 10.8 134
  76.0342 2.9 36
  77.042 0.9 11
  78.9434 1.3 16
  81.0471 4.5 56
  89.0402 1.6 19
  92.9812 2.6 32
  101.0396 22.8 284
  102.0476 72.4 904
  111.0009 1.9 23
  113.0387 1.3 16
  114.0469 4 49
  118.995 2.1 26
  120.0033 2.7 33
  123.0003 1.7 21
  129.0446 1.8 22
  136.0064 2.4 29
  137.0159 7.7 96
  145.0113 80 999
  146.0188 37.4 467
  149.0157 20.4 254
  154.972 7 87
  158.9749 1.2 14
  179.9807 1.1 13
  180.9875 39.2 489
  189.0695 1.2 14
  232.0351 1.3 16
  233.0447 0.8 9
  234.0496 2 24
  236.0389 0.9 11
  268.016 0.9 11
//