ACCESSION: MSBNK-UFZ-WANA004313D9F1PH
RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-9600000000-475dfd30bf7fc1adec5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0398 C2H4N3+ 1 70.04 -3.17
  81.0699 C6H9+ 1 81.0699 0.3
  82.0651 C5H8N+ 1 82.0651 -0.68
  83.0478 C3H5N3+ 1 83.0478 -0.4
  95.0726 C6H9N+ 1 95.073 -4.16
  125.0151 C7H6Cl+ 1 125.0153 -1.27
  130.065 C9H8N+ 1 130.0651 -1.01
  139.0308 C8H8Cl+ 1 139.0309 -0.95
  150.0105 C8H5ClN+ 1 150.0105 -0.09
  151.0307 C9H8Cl+ 1 151.0309 -1.02
  164.026 C9H7ClN+ 1 164.0262 -1.2
  165.0339 C9H8ClN+ 1 165.034 -0.37
  166.0418 C9H9ClN+ 1 166.0418 0.18
  167.0847 C13H11+ 1 167.0855 -4.72
  168.0932 C13H12+ 1 168.0934 -0.78
  178.0417 C10H9ClN+ 1 178.0418 -0.81
  185.1191 C13H15N+ 1 185.1199 -4.37
  192.0572 C11H11ClN+ 1 192.0575 -1.09
  193.0779 C12H14Cl+ 1 193.0779 0.02
  203.0622 C13H12Cl+ 1 203.0622 -0.18
  220.0885 C13H15ClN+ 1 220.0888 -0.94
  289.1215 C15H18ClN4+ 1 289.1215 0.34
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  70.0398 7759362.5 999
  81.0699 40781.6 5
  82.0651 27521 3
  83.0478 64854.7 8
  95.0726 55805.6 7
  125.0151 3707577.8 477
  130.065 25554.1 3
  139.0308 24525.7 3
  150.0105 55252.8 7
  151.0307 1062009.2 136
  164.026 323001.7 41
  165.0339 76897.2 9
  166.0418 113618.4 14
  167.0847 25776 3
  168.0932 86495.8 11
  178.0417 181919.1 23
  185.1191 30664.7 3
  192.0572 44139 5
  193.0779 109715.2 14
  203.0622 96637.9 12
  220.0885 154422.4 19
  289.1215 30889.4 3
//