ACCESSION: MSBNK-BAFG-CSL23111016941
RECORD_TITLE: Metconazole; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
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$NAME: Metconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₇H₂₂ClN₃O
CH$EXACT_MASS: 319.1451
CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
CH$LINK: CAS 125116-23-6
CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 13.024 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
MS$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$SPLASH: splash10-00di-9000000000-0822362c233a2fd7ac41
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  37.0071 2.1 12
  38.0152 1.8 10
  39.023 8.6 50
  41.0385 1.9 11
  42.0211 5.3 30
  43.0293 86.2 501
  46.9681 1.8 10
  48.9837 4.1 23
  50.0147 3.1 18
  51.0226 4.8 27
  61.0069 4.2 24
  62.015 12 69
  63.0227 39.5 229
  64.0304 2.5 14
  65.0383 5 29
  70.0401 171.6 999
  72.9838 24 139
  74.0148 2.3 13
  74.9997 2.3 13
  75.0223 2.6 15
  77.0382 6 34
  78.0459 1.9 11
  89.0381 64 372
  90.0458 11.3 65
  91.053 2.2 12
  98.999 18.7 108
  102.0454 2.2 12
  115.0536 18.9 110
  125.0146 5 29
  127.0531 2.8 16
  128.0616 3.7 21
//