ACCESSION: MSBNK-BAFG-CSL23111016948
RECORD_TITLE: Metconazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-00dl-9000000000-9f42585ea5e5e06d20ef
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  37.0068 2.6 21
  38.0148 2.9 24
  39.0229 10.3 86
  41.0386 1.9 15
  42.0212 6.3 52
  43.0292 84.7 710
  46.968 2.1 17
  48.9836 5.6 46
  50.015 4.1 34
  51.0225 5.4 45
  61.007 6.5 54
  62.0148 16.3 136
  63.023 44.7 374
  64.0303 3.8 31
  65.038 4.6 38
  70.0399 119.1 999
  72.9836 28.5 239
  74.0149 3.8 31
  74.9989 1.5 12
  75.0224 3.9 32
  76.0303 1.5 12
  77.0379 4.5 37
  89.038 55.2 463
  90.0455 7.8 65
  91.0533 1.6 13
  96.9829 1.2 10
  98.999 11.7 98
  102.0453 3 25
  115.0536 14.4 120
  125.0144 2.1 17
  127.0533 1.9 15
  128.0609 3.2 26
//