ACCESSION: MSBNK-BAFG-CSL23111016918
RECORD_TITLE: Myclobutanil; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-022i-9100000000-51d540af2707c33fc187
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0076 1.2 39
  38.015 1.1 35
  39.0231 4.8 156
  41.039 0.8 26
  42.0216 1 32
  43.0295 13.9 452
  46.9686 1.3 42
  48.9836 2.4 78
  49.0073 1 32
  50.0152 3.1 100
  51.023 4.4 143
  60.0003 0.6 19
  61.0075 3 97
  62.0154 8 260
  63.0228 22.2 722
  64.0309 2.3 74
  65.0387 2.5 81
  70.0402 16.2 527
  72.9842 14.6 475
  73.0067 0.5 16
  74.0151 5.6 182
  74.9993 1.5 48
  75.0229 9.2 299
  76.0306 1.3 42
  77.0387 3.3 107
  82.0393 0.9 29
  87.0232 0.6 19
  88.0199 0.5 16
  88.0305 0.8 26
  89.0388 30.7 999
  90.0463 5.2 169
  96.9851 0.9 29
  98.9995 8.4 273
  101.0376 1.1 35
  102.0465 3.8 123
  103.0542 0.5 16
  114.0351 0.5 16
  114.047 0.6 19
  115.054 10.3 335
  116.0566 0.8 26
  122.9992 0.5 16
  125.0151 2.4 78
  127.0527 1.3 42
  128.0621 1.8 58
  129.0421 0.7 22
  152.0627 0.4 13
//