ACCESSION: MSBNK-Eawag-EQ00352007
RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 120%; 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 3520

CH$NAME: Fenbuconazole
CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₇ClN₄
CH$EXACT_MASS: 336.1141742
CH$SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
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 165453-92-9
CH$LINK: CHEBI 83920
CH$LINK: KEGG C18461
CH$LINK: PUBCHEM CID:86138
CH$LINK: INCHIKEY RQDJADAKIFFEKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77712

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
AC$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 10.622 min

MS$FOCUSED_ION: BASE_PEAK 337.1211
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-00bi-9400000000-0abfa2d21f3adab772af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.12
  65.0385 C5H5+ 1 65.0386 -1.13
  70.0399 C2H4N3+ 1 70.04 -0.9
  77.0385 C6H5+ 1 77.0386 -0.36
  78.0461 C6H6+ 1 78.0464 -3.55
  89.0385 C7H5+ 1 89.0386 -1.13
  90.0463 C7H6+ 1 90.0464 -1.19
  91.0541 C7H7+ 1 91.0542 -0.92
  98.9995 C5H4Cl+ 1 98.9996 -1.31
  103.054 C8H7+ 1 103.0542 -2.2
  105.0446 C6H5N2+ 1 105.0447 -0.91
  116.062 C9H8+ 1 116.0621 -0.75
  125.0151 C7H6Cl+ 1 125.0153 -1.21
  128.062 C10H8+ 1 128.0621 -0.74
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.0229 2219555.8 57
  65.0385 3079069.5 79
  70.0399 34467236 889
  77.0385 3115841 80
  78.0461 537902.3 13
  89.0385 21509552 555
  90.0463 7325818 189
  91.0541 7102157.5 183
  98.9995 11693838 301
  103.054 3221833 83
  105.0446 1063863 27
  116.062 795087.3 20
  125.0151 38705860 999
  128.062 3234908.8 83
//