ACCESSION: MSBNK-Eawag-EQ00295705
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2957
CH$NAME: Myclobutanil
CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H17ClN4
CH$EXACT_MASS: 288.1141742
CH$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 01.05.1993
CH$LINK: CHEBI 83729
CH$LINK: KEGG C18477
CH$LINK: PUBCHEM CID:6336
CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6096
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.938 min
MS$FOCUSED_ION: BASE_PEAK 289.1216
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 913467055.69
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00fr-9600000000-7b083b300a8e2c2af8c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.27
  82.0399 C3H4N3+ 1 82.04 -0.79
  89.0386 C7H5+ 1 89.0386 -0.02
  98.9996 C5H4Cl+ 1 98.9996 -0.1
  115.0543 C9H7+ 1 115.0542 0.32
  116.0621 C9H8+ 1 116.0621 0.63
  125.0153 C7H6Cl+ 1 125.0153 0.59
  128.0494 C9H6N+ 1 128.0495 -0.34
  130.0652 C9H8N+ 1 130.0651 0.87
  150.0104 C8H5ClN+ 1 150.0105 -0.66
  151.0309 C9H8Cl+ 1 151.0309 -0.05
  164.0262 C9H7ClN+ 1 164.0262 0.2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.04 180170576 999
  82.0399 2639278.8 14
  89.0386 6884472 38
  98.9996 2005646.6 11
  115.0543 4570359 25
  116.0621 7090926 39
  125.0153 102830888 570
  128.0494 1852252 10
  130.0652 2455219.5 13
  150.0104 2407177 13
  151.0309 8526531 47
  164.0262 4154959.5 23
//
