ACCESSION: MSBNK-BAFG-CSL23111016922
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-03ki-9000000000-5a7de99a49c646123145
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  35.9995 0.8 47
  37.0073 2.3 136
  38.0152 2.2 130
  39.0228 5 297
  42.0216 1.2 71
  43.0292 8.5 505
  46.9682 2 118
  48.9837 3.2 190
  49.0066 1.3 77
  50.0152 5.1 303
  51.0229 4.8 285
  60.0003 0.8 47
  61.007 4.4 261
  62.0152 10.2 606
  63.0229 16.8 999
  64.0302 1.2 71
  65.0378 0.8 47
  70.0397 2.8 166
  72.9838 8.1 481
  73.0079 0.9 53
  74.0149 10.5 624
  75.0228 5.5 327
  76.0198 0.6 35
  76.0307 0.9 53
  77.0386 1.8 107
  85.0061 0.5 29
  86.0146 1 59
  87.0224 0.7 41
  89.0384 10.4 618
  90.0461 1 59
  98.0159 0.6 35
  98.9991 1 59
  102.0472 0.7 41
  115.0541 1.9 112
  127.0547 0.5 29
//