ACCESSION: MSBNK-BAFG-CSL23111016915
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-022l-9100000000-a56183ad7bbd3d714b0b
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  37.007 1 23
  38.015 1.1 26
  39.0234 4.1 97
  41.0388 1.4 33
  42.0221 1.2 28
  43.0296 16.5 390
  46.9683 0.8 18
  48.9837 2.3 54
  49.0073 0.6 14
  50.0151 2.1 49
  51.0228 3 71
  59.9994 0.4 9
  61.0071 2.1 49
  62.0152 6.3 149
  63.023 22 520
  64.0311 1.7 40
  65.0384 3.4 80
  70.0403 28.2 667
  72.9842 15.1 357
  74.0151 3.4 80
  74.9992 1.7 40
  75.0233 8.7 205
  76.0309 1.7 40
  77.0385 3.8 89
  82.0402 1.2 28
  87.0226 0.7 16
  88.0196 0.6 14
  88.0309 0.8 18
  89.039 42.2 999
  90.0462 10.7 253
  96.9837 1.1 26
  98.9995 14.9 352
  101.0396 1.7 40
  102.0338 0.4 9
  102.047 3.8 89
  103.0541 0.8 18
  113.0378 0.6 14
  114.0344 0.5 11
  114.0472 0.7 16
  115.0547 17 402
  116.0621 1.4 33
  123.0002 1.1 26
  125.0156 5.6 132
  126.0469 1.1 26
  127.0412 0.5 11
  127.0548 1 23
  128.0622 2.5 59
  129.0455 0.9 21
  130.0406 0.4 9
  130.0659 0.6 14
  152.0602 0.5 11
//