ACCESSION: MSBNK-BAFG-CSL2311095518
RECORD_TITLE: Sertaconazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-000t-0900000000-a06fe2a6fd1de03372bc
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  68.983 11.4 136
  69.0482 4.6 55
  74.0176 1.3 15
  75.0255 5.9 70
  76.0343 1.3 15
  78.9419 1.1 13
  81.0477 3.8 45
  82.0553 1.1 13
  89.041 1.3 15
  92.9827 1.9 22
  99.0233 1.1 13
  101.0388 18.2 218
  102.0473 57.9 694
  111.0003 1.7 20
  114.0476 1.9 22
  118.9941 1.3 15
  120.0018 1.7 20
  122.9986 1.3 15
  129.0443 1.5 17
  136.0072 2.7 32
  137.0147 9.9 118
  145.0109 83.3 999
  145.0581 0.9 10
  146.0182 47.9 574
  149.0149 21.4 256
  154.971 6.3 75
  158.977 2.4 28
  179.9806 0.9 10
  180.9872 79.6 954
  232.0337 1.2 14
  233.0379 1 11
  234.0504 2.1 25
  236.0387 1.1 13
  268.011 1.3 15
//