ACCESSION: MSBNK-LCSB-LU070702
RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 30; 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 9531
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9529
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10672229.5
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$SPLASH: splash10-00di-9501000000-7bbe2554a296995777fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -1.22
  83.0477 C3H5N3+ 1 83.0478 -0.89
  91.0542 C7H7+ 1 91.0542 -0.57
  104.0494 C7H6N+ 1 104.0495 -0.9
  125.0152 C7H6Cl+ 2 125.0153 -0.57
  129.0698 C10H9+ 1 129.0699 -0.5
  139.0308 C8H8Cl+ 2 139.0309 -0.67
  151.0308 C9H8Cl+ 2 151.0309 -0.81
  156.0808 C11H10N+ 1 156.0808 0.17
  163.0308 C10H8Cl+ 2 163.0309 -0.72
  190.0416 C11H9ClN+ 2 190.0418 -0.89
  194.0479 C9H9ClN3+ 1 194.048 -0.28
  216.093 C17H12+ 1 216.0934 -1.63
  241.0776 C16H14Cl+ 2 241.0779 -1.09
  251.0632 C17H12Cl+ 2 251.0622 3.97
  268.0882 C17H15ClN+ 2 268.0888 -2.09
  337.1213 C19H18ClN4+ 1 337.1215 -0.41
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0399 6880918 999
  83.0477 29983.2 4
  91.0542 232939.1 33
  104.0494 30831.5 4
  125.0152 3237463.2 470
  129.0698 59143.7 8
  139.0308 42651.5 6
  151.0308 14982.2 2
  156.0808 56217.4 8
  163.0308 106632.5 15
  190.0416 106573.1 15
  194.0479 369900.4 53
  216.093 29624 4
  241.0776 75833.9 11
  251.0632 7012.7 1
  268.0882 27093.7 3
  337.1213 999137.4 145
//