ACCESSION: MSBNK-LCSB-LU070705
RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 75; 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 707
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 9470
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9465
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fenbuconazole
CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇ClN₄
CH$EXACT_MASS: 336.1142
CH$SMILES: ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
CH$LINK: CAS 119611-00-6
CH$LINK: CHEBI 83920
CH$LINK: KEGG C18461
CH$LINK: PUBCHEM CID:86138
CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77712

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18.181 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 337.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9878766.15625
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$SPLASH: splash10-00b9-7900000000-0f29ed504b87ce4a6f04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.22
  63.0229 C5H3+ 1 63.0229 -1.09
  65.0385 C5H5+ 1 65.0386 -1.43
  66.0463 C5H6+ 1 66.0464 -1
  70.0399 C2H4N3+ 1 70.04 -0.78
  77.0385 C6H5+ 1 77.0386 -1.42
  79.0541 C6H7+ 1 79.0542 -1.85
  82.0399 C3H4N3+ 1 82.04 -0.29
  83.0478 C3H5N3+ 1 83.0478 0.22
  89.0385 C7H5+ 1 89.0386 -0.45
  90.0464 C7H6+ 1 90.0464 0.42
  91.0542 C7H7+ 1 91.0542 -0.07
  95.0491 C3H10ClN+ 2 95.0496 -5.18
  98.9996 C5H4Cl+ 1 98.9996 -0.22
  102.0463 C8H6+ 1 102.0464 -1.09
  103.0542 C8H7+ 1 103.0542 -0.3
  104.0493 C7H6N+ 1 104.0495 -2
  104.0621 C8H8+ 1 104.0621 0.4
  105.0448 C6H5N2+ 1 105.0447 0.99
  115.0542 C9H7+ 1 115.0542 -0.01
  116.0495 C8H6N+ 1 116.0495 -0.09
  116.062 C9H8+ 1 116.0621 -0.11
  125.0152 C7H6Cl+ 2 125.0153 -0.26
  127.0541 C10H7+ 1 127.0542 -0.86
  128.062 C10H8+ 1 128.0621 -0.77
  129.0574 C9H7N+ 1 129.0573 0.94
  129.0698 C10H9+ 1 129.0699 -0.74
  139.0308 C8H8Cl+ 2 139.0309 -0.45
  145.0648 C7H12ClN+ 2 145.0653 -3.56
  149.0153 C9H6Cl+ 2 149.0153 0.26
  151.0308 C9H8Cl+ 2 151.0309 -0.71
  154.065 C11H8N+ 1 154.0651 -0.96
  155.0604 C10H7N2+ 2 155.0604 0.37
  155.0729 C11H9N+ 1 155.073 -0.44
  163.0308 C10H8Cl+ 2 163.0309 -0.62
  215.0854 C17H11+ 1 215.0855 -0.82
  216.0932 C17H12+ 1 216.0934 -0.86
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0386 12101.6 2
  63.0229 21899.5 3
  65.0385 42376.7 7
  66.0463 9998 1
  70.0399 3982600.8 670
  77.0385 6319 1
  79.0541 8514.4 1
  82.0399 149306 25
  83.0478 52176.4 8
  89.0385 425254.3 71
  90.0464 67735.2 11
  91.0542 585630 98
  95.0491 41475.6 6
  98.9996 163494.5 27
  102.0463 12259.2 2
  103.0542 345085.1 58
  104.0493 19799.7 3
  104.0621 14005.5 2
  105.0448 18815.7 3
  115.0542 68561.7 11
  116.0495 29685.7 4
  116.062 48004.8 8
  125.0152 5933715 999
  127.0541 12834.6 2
  128.062 202927.6 34
  129.0574 39649.6 6
  129.0698 150849.9 25
  139.0308 56896.4 9
  145.0648 35077 5
  149.0153 29786.4 5
  151.0308 7864.6 1
  154.065 10632.8 1
  155.0604 52242.1 8
  155.0729 7764.1 1
  163.0308 20536.8 3
  215.0854 45648.2 7
  216.0932 9187 1
//