ACCESSION: MSBNK-Eawag-EQ00295706
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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-9500000000-ee1f9c82a57b3dd13624
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.27
  82.04 C3H4N3+ 1 82.04 0.7
  89.0386 C7H5+ 1 89.0386 0.07
  90.0464 C7H6+ 1 90.0464 0.35
  98.9996 C5H4Cl+ 1 98.9996 -0.02
  102.0464 C8H6+ 1 102.0464 -0.32
  115.0543 C9H7+ 1 115.0542 0.78
  116.062 C9H8+ 1 116.0621 -0.1
  125.0153 C7H6Cl+ 1 125.0153 0.52
  128.0494 C9H6N+ 1 128.0495 -0.46
  130.0653 C9H8N+ 1 130.0651 1.23
  150.0104 C8H5ClN+ 1 150.0105 -0.36
  151.0309 C9H8Cl+ 1 151.0309 0.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.04 149261584 999
  82.04 3226737.8 21
  89.0386 17043884 114
  90.0464 4154613 27
  98.9996 8165285.5 54
  102.0464 1594087.5 10
  115.0543 6595983 44
  116.062 10562320 70
  125.0153 88259288 590
  128.0494 2989167.2 20
  130.0653 2528135.8 16
  150.0104 2057370.2 13
  151.0309 2606080.2 17
//
