ACCESSION: MSBNK-Eawag-EQ00295707
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-00di-9300000000-c5eced0595ed9b07889f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 0.19
  65.0386 C5H5+ 1 65.0386 0.69
  70.04 C2H4N3+ 1 70.04 0.27
  72.984 C3H2Cl+ 1 72.984 0.61
  74.9996 C3H4Cl+ 1 74.9996 -0.4
  75.023 C6H3+ 1 75.0229 1.35
  82.0401 C3H4N3+ 1 82.04 1.16
  89.0386 C7H5+ 1 89.0386 0.16
  90.0465 C7H6+ 1 90.0464 0.69
  95.0493 C3H10ClN+ 1 95.0496 -2.97
  98.9996 C5H4Cl+ 1 98.9996 0.21
  102.0465 C8H6+ 1 102.0464 1.33
  115.0543 C9H7+ 1 115.0542 0.32
  116.0621 C9H8+ 1 116.0621 0.49
  119.0493 C5H10ClN+ 1 119.0496 -2.97
  122.9996 C7H4Cl+ 1 122.9996 0.34
  125.0153 C7H6Cl+ 1 125.0153 0.65
  128.0622 C10H8+ 1 128.0621 1.18
  129.0446 C8H5N2+ 1 129.0447 -0.77
  130.0652 C9H8N+ 1 130.0651 0.29
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.0229 7593707 77
  65.0386 2341714.2 23
  70.04 97695584 999
  72.984 3434612.2 35
  74.9996 1531763.9 15
  75.023 2461571.2 25
  82.0401 2811175.8 28
  89.0386 39520872 404
  90.0465 12764620 130
  95.0493 1464577 14
  98.9996 21491120 219
  102.0465 3179844.5 32
  115.0543 10527109 107
  116.0621 7789558 79
  119.0493 1191541.4 12
  122.9996 2106903.5 21
  125.0153 40750800 416
  128.0622 1417145 14
  129.0446 2308184 23
  130.0652 1321688 13
//
