ACCESSION: MSBNK-Eawag-EQ00295708
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-00dr-9100000000-841beb2b80b1f8ed9250
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.02
  51.0229 C4H3+ 1 51.0229 -1.05
  61.0073 C5H+ 1 61.0073 0.23
  62.0152 C5H2+ 1 62.0151 2.14
  63.0229 C5H3+ 1 63.0229 0.25
  64.0308 C5H4+ 1 64.0308 0.39
  65.0386 C5H5+ 1 65.0386 0.1
  66.0464 C5H6+ 1 66.0464 -0.04
  70.04 C2H4N3+ 1 70.04 0.27
  72.9839 C3H2Cl+ 1 72.984 -0.12
  74.0151 C6H2+ 1 74.0151 -0.41
  74.9997 C3H4Cl+ 1 74.9996 0.82
  75.0229 C6H3+ 1 75.0229 0.03
  76.0308 C6H4+ 1 76.0308 0.28
  77.0387 C6H5+ 1 77.0386 1.38
  82.0399 C3H4N3+ 1 82.04 -0.61
  89.0386 C7H5+ 1 89.0386 0.16
  90.0465 C7H6+ 1 90.0464 0.86
  95.0492 C3H10ClN+ 1 95.0496 -4.98
  96.984 C5H2Cl+ 1 96.984 0.51
  98.9996 C5H4Cl+ 1 98.9996 0.36
  102.0465 C8H6+ 1 102.0464 0.73
  103.0543 C8H7+ 1 103.0542 0.55
  115.0542 C9H7+ 1 115.0542 0.12
  116.0621 C9H8+ 1 116.0621 0.36
  119.0491 C5H10ClN+ 1 119.0496 -4.37
  122.9997 C7H4Cl+ 1 122.9996 0.53
  125.0153 C7H6Cl+ 1 125.0153 0.59
  128.0623 C10H8+ 1 128.0621 1.66
  130.0652 C9H8N+ 1 130.0651 0.52
  152.0618 C12H8+ 1 152.0621 -1.98
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0152 720957.5 13
  51.0229 1906145.6 34
  61.0073 663440.8 12
  62.0152 2214038.5 40
  63.0229 18678234 338
  64.0308 927915.4 16
  65.0386 3806822.2 69
  66.0464 1252148.1 22
  70.04 55078080 999
  72.9839 12125143 219
  74.0151 594811.6 10
  74.9997 2194406.2 39
  75.0229 6885927 124
  76.0308 626388.6 11
  77.0387 747384.9 13
  82.0399 1123445.8 20
  89.0386 44851784 813
  90.0465 14206052 257
  95.0492 1919442.2 34
  96.984 994694.6 18
  98.9996 23313136 422
  102.0465 3795412.2 68
  103.0543 840183.4 15
  115.0542 13983682 253
  116.0621 3329621 60
  119.0491 661546.8 11
  122.9997 1525579.8 27
  125.0153 11369240 206
  128.0623 1482653.6 26
  130.0652 974794.2 17
  152.0618 617382.9 11
//
