ACCESSION: MSBNK-LCSB-LU070503
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 705
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9303
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9300
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Myclobutanil
CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇ClN₄
CH$EXACT_MASS: 288.1142
CH$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 1993-05-1
CH$LINK: CHEBI 83729
CH$LINK: KEGG C18477
CH$LINK: PUBCHEM CID:6336
CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6096

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.761 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9596777.1875
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 2.99.2

PK$SPLASH: splash10-00di-9300000000-6c3f34ec857726dad05b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.17
  57.0699 C4H9+ 1 57.0699 0.87
  70.0399 C2H4N3+ 1 70.04 -0.89
  81.0698 C6H9+ 1 81.0699 -0.36
  82.0399 C3H4N3+ 1 82.04 -0.85
  82.0652 C5H8N+ 1 82.0651 0.38
  83.0477 C3H5N3+ 1 83.0478 -0.79
  95.0729 C6H9N+ 1 95.073 -0.44
  97.0646 C3H12ClN+ 2 97.0653 -7.23
  108.0806 C7H10N+ 1 108.0808 -1.28
  109.0648 C4H12ClN+ 2 109.0653 -4.11
  115.0542 C9H7+ 1 115.0542 -0.08
  125.0152 C7H6Cl+ 2 125.0153 -0.14
  130.0651 C9H8N+ 1 130.0651 -0.22
  139.0309 C8H8Cl+ 2 139.0309 0.21
  143.073 C10H9N+ 1 143.073 0.25
  149.0153 C9H6Cl+ 2 149.0153 0.36
  150.0104 C8H5ClN+ 2 150.0105 -0.82
  151.0309 C9H8Cl+ 2 151.0309 -0.21
  153.0698 C12H9+ 1 153.0699 -0.61
  163.0306 C10H8Cl+ 2 163.0309 -2.03
  164.0261 C9H7ClN+ 2 164.0262 -0.49
  165.0341 C9H8ClN+ 2 165.034 0.55
  165.0468 C10H10Cl+ 2 165.0466 1.36
  166.0418 C9H9ClN+ 2 166.0418 -0.26
  167.0856 C13H11+ 1 167.0855 0.43
  168.0935 C13H12+ 1 168.0934 0.63
  175.0309 C11H8Cl+ 2 175.0309 -0.13
  178.0417 C10H9ClN+ 2 178.0418 -0.32
  184.1121 C13H14N+ 1 184.1121 0.34
  185.12 C13H15N+ 1 185.1199 0.35
  191.0494 C11H10ClN+ 2 191.0496 -1.27
  192.0576 C11H11ClN+ 2 192.0575 0.59
  193.0779 C12H14Cl+ 2 193.0779 0.36
  203.0621 C13H12Cl+ 2 203.0622 -0.63
  220.0887 C13H15ClN+ 2 220.0888 -0.27
  289.1217 C15H18ClN4+ 1 289.1215 0.93
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0542 32749.2 5
  57.0699 15297.7 2
  70.0399 5490646.5 999
  81.0698 24699.9 4
  82.0399 12666.3 2
  82.0652 22461.2 4
  83.0477 24938.7 4
  95.0729 20818.5 3
  97.0646 5882.3 1
  108.0806 7265.3 1
  109.0648 5598 1
  115.0542 10124 1
  125.0152 1442526.4 262
  130.0651 15672.8 2
  139.0309 14728 2
  143.073 6055.4 1
  149.0153 15296.5 2
  150.0104 18207.1 3
  151.0309 401455.7 73
  153.0698 8022.1 1
  163.0306 11944.7 2
  164.0261 116440.3 21
  165.0341 40364.9 7
  165.0468 6422.6 1
  166.0418 53135.3 9
  167.0856 14430.4 2
  168.0935 45536.5 8
  175.0309 26613.2 4
  178.0417 86532.3 15
  184.1121 9124.5 1
  185.12 10538 1
  191.0494 8153.9 1
  192.0576 19494 3
  193.0779 27541.1 5
  203.0621 35366.3 6
  220.0887 42717 7
  289.1217 10383 1
//