ACCESSION: MSBNK-BAFG-CSL23111016914
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; 80 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$NAME: Myclobutanil
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₅H₁₇ClN₄
CH$EXACT_MASS: 288.1142
CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2
CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
CH$LINK: CAS 88671-89-0
CH$LINK: INCHIKEY HZJKXKUJVSEEFU-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 12.025 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$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$SPLASH: splash10-00dr-9300000000-1425a4d734b33562f7ed
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.023 3 37
  41.0391 1.2 15
  42.022 0.9 11
  43.0295 16.6 209
  48.9841 0.9 11
  51.0228 1.5 18
  55.0551 0.8 10
  61.0076 0.9 11
  62.0149 2.5 31
  63.0232 14.7 185
  64.0311 0.8 10
  65.0385 3.3 41
  70.0405 79.3 999
  72.9842 9.5 119
  74.0155 0.9 11
  74.9992 3 37
  75.023 6.2 78
  76.0311 0.9 11
  77.0383 4.1 51
  82.0396 3.3 41
  89.039 63.2 796
  90.0468 20 251
  96.9841 1.2 15
  98.9997 31 390
  101.0394 6.4 80
  102.0465 6.4 80
  103.0547 1.7 21
  114.0336 0.8 10
  115.0543 24.7 311
  116.0622 8.5 107
  122.9999 3.9 49
  125.0155 42.2 531
  127.0524 1.1 13
  128.0501 1.2 15
  128.0623 2.9 36
  129.0447 2.9 36
  129.0689 0.8 10
  130.0653 2.1 26
  141.0712 0.9 11
  149.0157 1.3 16
  152.0624 1.8 22
  168.0799 0.9 11
//