ACCESSION: MSBNK-UFZ-WANA0043155BE0PH
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Myclobutanil
CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇ClN₄
CH$EXACT_MASS: 288.114174224
CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
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 1993-05-1
CH$LINK: CHEBI 83729
CH$LINK: KEGG C18477
CH$LINK: PUBCHEM CID:6336
CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6096
CH$LINK: COMPTOX DTXSID8024315

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min

MS$FOCUSED_ION: BASE_PEAK 289.1223
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14227899
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00fr-9800000000-f25db0691dd926db5b01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.72
  70.0398 C2H4N3+ 1 70.04 -2.41
  81.0698 C6H9+ 1 81.0699 -0.55
  82.0653 C5H8N+ 1 82.0651 2.48
  83.0478 C3H5N3+ 1 83.0478 -0.31
  125.0152 C7H6Cl+ 1 125.0153 -0.48
  130.065 C9H8N+ 1 130.0651 -0.9
  139.0304 C8H8Cl+ 1 139.0309 -3.91
  150.0106 C8H5ClN+ 1 150.0105 0.52
  151.0309 C9H8Cl+ 1 151.0309 -0.21
  164.0261 C9H7ClN+ 1 164.0262 -0.09
  165.034 C9H8ClN+ 1 165.034 0.1
  166.0416 C9H9ClN+ 1 166.0418 -1.01
  168.0934 C13H12+ 1 168.0934 0.3
  178.0417 C10H9ClN+ 1 178.0418 -0.46
  192.057 C11H11ClN+ 1 192.0575 -2.52
  193.078 C12H14Cl+ 1 193.0779 0.81
  203.063 C13H12Cl+ 1 203.0622 3.8
  220.0881 C13H15ClN+ 1 220.0888 -2.89
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0697 47425.1 6
  70.0398 7454410.5 999
  81.0698 49223.1 6
  82.0653 32425.4 4
  83.0478 92193.8 12
  125.0152 5007959 671
  130.065 65939.5 8
  139.0304 43619 5
  150.0106 111632.7 14
  151.0309 1215995 162
  164.0261 462856.7 62
  165.034 68960.6 9
  166.0416 69958.7 9
  168.0934 64890.3 8
  178.0417 171255.8 22
  192.057 24428.2 3
  193.078 30893 4
  203.063 53944.6 7
  220.0881 33013.8 4
//