ACCESSION: MSBNK-BAFG-CSL23111016909
RECORD_TITLE: Myclobutanil; 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$NAME: Myclobutanil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-03ki-9000000000-6d9c8f6194c46ad8732e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  37.0071 1.7 94
  38.015 1.7 94
  39.023 5.1 283
  41.0392 0.4 22
  42.0215 0.9 49
  43.0293 7.9 438
  46.968 1.5 83
  48.9839 2.4 133
  49.0071 1.1 61
  50.0151 4.4 244
  51.0227 5.2 288
  59.9993 0.7 38
  61.0071 4.4 244
  62.0151 9 499
  63.0227 18 999
  64.0307 1.2 66
  65.0385 1.4 77
  70.0396 5.7 316
  72.9839 9.5 527
  73.0071 1.1 61
  74.0152 8.5 471
  75.0227 6.9 382
  76.0316 1.1 61
  77.0385 2.4 133
  86.0138 0.5 27
  87.0225 0.6 33
  88.029 0.4 22
  89.0384 14 777
  90.046 1.5 83
  96.9838 0.5 27
  98.0143 0.6 33
  98.9993 2.9 160
  100.0177 0.5 27
  102.0462 1.3 72
  115.0537 3.7 205
  127.0532 0.5 27
  128.0611 0.6 33
//