ACCESSION: MSBNK-LCSB-LU070504
RECORD_TITLE: Myclobutanil; LC-ESI-QFT; MS2; CE: 60; 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 9258
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9257
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9017476.875
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$SPLASH: splash10-00di-9500000000-2c26ea6ae1152de8bf37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.72
  57.0699 C4H9+ 1 57.0699 0.01
  67.0542 C5H7+ 1 67.0542 -0.82
  70.0399 C2H4N3+ 1 70.04 -0.35
  74.0964 C4H12N+ 1 74.0964 -0.3
  79.054 C6H7+ 1 79.0542 -2.72
  80.0494 C5H6N+ 1 80.0495 -1.07
  81.0699 C6H9+ 1 81.0699 0.3
  82.04 C3H4N3+ 1 82.04 0.17
  82.0652 C5H8N+ 1 82.0651 0.47
  83.0478 C3H5N3+ 1 83.0478 0.03
  89.0385 C7H5+ 1 89.0386 -0.36
  94.0651 C6H8N+ 1 94.0651 0.19
  95.073 C6H9N+ 1 95.073 0.52
  97.0647 C3H12ClN+ 2 97.0653 -5.82
  98.9995 C5H4Cl+ 1 98.9996 -1.15
  115.0543 C9H7+ 1 115.0542 0.25
  116.0621 C9H8+ 1 116.0621 0.15
  125.0153 C7H6Cl+ 2 125.0153 0.35
  128.0495 C9H6N+ 1 128.0495 -0.15
  128.062 C10H8+ 1 128.0621 -0.17
  129.0699 C10H9+ 1 129.0699 0.33
  130.0652 C9H8N+ 1 130.0651 0.25
  131.073 C9H9N+ 1 131.073 0.5
  137.0152 C8H6Cl+ 2 137.0153 -0.61
  139.0312 C8H8Cl+ 1 139.0309 1.86
  142.0777 C11H10+ 1 142.0777 -0.33
  143.0604 C9H7N2+ 2 143.0604 0.48
  143.0731 C10H9N+ 1 143.073 0.89
  149.0153 C9H6Cl+ 2 149.0153 0.57
  150.0105 C8H5ClN+ 2 150.0105 -0.11
  151.031 C9H8Cl+ 2 151.0309 0.4
  153.0699 C12H9+ 1 153.0699 0.39
  156.0811 C11H10N+ 1 156.0808 1.93
  163.0309 C10H8Cl+ 2 163.0309 -0.15
  164.0262 C9H7ClN+ 2 164.0262 0.35
  165.0341 C9H8ClN+ 2 165.034 0.73
  165.0466 C10H10Cl+ 2 165.0466 0.44
  166.042 C9H9ClN+ 2 166.0418 0.93
  167.0856 C13H11+ 1 167.0855 0.16
  168.0934 C13H12+ 1 168.0934 0.45
  170.0963 C12H12N+ 1 170.0964 -0.58
  175.0311 C11H8Cl+ 2 175.0309 0.92
  178.0419 C10H9ClN+ 2 178.0418 0.45
  184.1121 C13H14N+ 1 184.1121 -0.08
  185.1199 C13H15N+ 1 185.1199 -0.06
  191.0498 C11H10ClN+ 2 191.0496 0.81
  192.0574 C11H11ClN+ 2 192.0575 -0.28
  203.0623 C13H12Cl+ 2 203.0622 0.35
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0543 36799.7 6
  57.0699 23439.9 4
  67.0542 7984.6 1
  70.0399 5291299 999
  74.0964 5945.5 1
  79.054 5721.1 1
  80.0494 8382.8 1
  81.0699 27275.8 5
  82.04 37082.1 7
  82.0652 12083.1 2
  83.0478 31683.4 5
  89.0385 27343.6 5
  94.0651 11423.8 2
  95.073 17088.3 3
  97.0647 6546.4 1
  98.9995 9117 1
  115.0543 50949.7 9
  116.0621 56668 10
  125.0153 2186899 412
  128.0495 19282.1 3
  128.062 6301.5 1
  129.0699 7105 1
  130.0652 47109.5 8
  131.073 16614.2 3
  137.0152 20951.9 3
  139.0312 16805.4 3
  142.0777 8395.8 1
  143.0604 6024 1
  143.0731 14482 2
  149.0153 32657.2 6
  150.0105 49087.7 9
  151.031 395876.3 74
  153.0699 20576.7 3
  156.0811 10836.9 2
  163.0309 5708.8 1
  164.0262 138496.8 26
  165.0341 26345.5 4
  165.0466 9185.6 1
  166.042 28558.6 5
  167.0856 15247.7 2
  168.0934 25572.5 4
  170.0963 9618.2 1
  175.0311 23195.3 4
  178.0419 66687 12
  184.1121 7558.8 1
  185.1199 8361.2 1
  191.0498 6048.5 1
  192.0574 8129.5 1
  203.0623 5918.7 1
//