ACCESSION: MSBNK-Eawag-EQ00295709
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-022i-9000000000-b48f06f012d11357685c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.42
  51.023 C4H3+ 1 51.0229 0.97
  53.0387 C4H5+ 1 53.0386 2.55
  61.0073 C5H+ 1 61.0073 0.67
  62.0151 C5H2+ 1 62.0151 0.18
  63.0229 C5H3+ 1 63.0229 0.31
  64.0307 C5H4+ 1 64.0308 -0.08
  65.0387 C5H5+ 1 65.0386 1.16
  70.04 C2H4N3+ 1 70.04 0.49
  72.984 C3H2Cl+ 1 72.984 0.3
  74.0152 C6H2+ 1 74.0151 1.45
  74.9996 C3H4Cl+ 1 74.9996 0.52
  75.0229 C6H3+ 1 75.0229 0.23
  76.0307 C6H4+ 1 76.0308 -0.43
  77.0385 C6H5+ 1 77.0386 -1.09
  89.0386 C7H5+ 1 89.0386 0.33
  90.0465 C7H6+ 1 90.0464 0.78
  95.0492 C3H10ClN+ 1 95.0496 -4.5
  98.9997 C5H4Cl+ 1 98.9996 0.52
  102.0463 C8H6+ 1 102.0464 -0.61
  103.0541 C8H7+ 1 103.0542 -1.37
  115.0543 C9H7+ 1 115.0542 0.32
  125.0152 C7H6Cl+ 1 125.0153 -0.09
  128.0619 C10H8+ 1 128.0621 -1.32
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0151 2346745 72
  51.023 2978728.8 92
  53.0387 699815.1 21
  61.0073 1571898.5 48
  62.0151 6232943.5 193
  63.0229 25410846 787
  64.0307 2135395.8 66
  65.0387 3104606.5 96
  70.04 24140808 748
  72.984 16998108 526
  74.0152 2441699 75
  74.9996 1313521.2 40
  75.0229 7721489 239
  76.0307 1038000.9 32
  77.0385 890048.5 27
  89.0386 32236524 999
  90.0465 5453313 168
  95.0492 2059430.2 63
  98.9997 10509789 325
  102.0463 2731840.8 84
  103.0541 425088.2 13
  115.0543 9850449 305
  125.0152 1561837.5 48
  128.0619 657936.8 20
//
