ACCESSION: MSBNK-BAFG-CSL23111016919
RECORD_TITLE: Myclobutanil; 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$NAME: Myclobutanil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-03ki-9000000000-2e2062dfc48bac123f0b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  35.9995 0.5 24
  37.0076 1.1 53
  38.015 1.4 68
  39.023 5.2 253
  41.0383 0.5 24
  42.0215 1.4 68
  43.0292 9.7 472
  46.9681 1.4 68
  48.9836 2.3 112
  49.0071 1 48
  50.0153 3.4 165
  51.0227 3.7 180
  59.9997 0.9 43
  61.0071 3.9 190
  62.0151 9.5 462
  63.0229 17.5 852
  64.0306 1.2 58
  65.0385 1.8 87
  70.0399 8.2 399
  72.9841 11 536
  73.0068 0.7 34
  74.0152 6.9 336
  74.9993 0.7 34
  75.0229 7.4 360
  76.0309 1.6 77
  77.0384 1.9 92
  86.0147 0.5 24
  88.0186 0.5 24
  88.0304 0.8 38
  89.0384 20.5 999
  90.046 2.2 107
  96.9835 0.8 38
  98.0149 0.7 34
  98.9992 4.2 204
  101.0384 0.7 34
  102.0457 1.9 92
  113.0376 0.6 29
  114.0452 0.5 24
  115.0536 6.5 316
  126.0444 0.4 19
  127.0566 0.5 24
  128.0607 0.9 43
//