ACCESSION: MSBNK-BAFG-CSL23111016940
RECORD_TITLE: Metconazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-03kl-9000000000-768260a320544d54daff
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  35.9993 1.1 17
  37.0074 4.6 72
  38.0153 4.1 64
  39.0232 11.8 185
  41.0389 1 15
  42.0213 7.7 120
  43.0293 63.7 999
  46.9678 3.2 50
  48.9836 6.2 97
  49.007 1.8 28
  50.0148 6.7 105
  51.023 6.6 103
  59.9992 1.4 21
  61.0071 9.6 150
  62.0151 22.9 359
  63.0229 42.2 661
  64.0301 2.3 36
  65.0379 2.7 42
  70.0399 50.7 795
  72.9837 19.6 307
  74.0149 4.6 72
  74.9993 1 15
  75.0224 3.4 53
  76.0304 1.3 20
  77.0383 3.7 58
  78.0455 0.8 12
  87.0223 0.8 12
  89.0382 29.1 456
  90.0459 2 31
  91.0538 0.8 12
  96.9842 1 15
  98.9991 3.8 59
  102.0451 1.6 25
  115.0536 5.3 83
  125.0154 0.8 12
  126.0459 1.2 18
  127.054 0.9 14
  128.0614 1.2 18
//