ACCESSION: MSBNK-Eawag-EQ00352006
RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00b9-7900000000-96455bc73aca0ad165e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -1.11
  77.0384 C6H5+ 1 77.0386 -1.64
  82.0398 C3H4N3+ 1 82.04 -2.03
  89.0385 C7H5+ 1 89.0386 -0.88
  90.0462 C7H6+ 1 90.0464 -2.71
  91.0541 C7H7+ 1 91.0542 -1.43
  98.9996 C5H4Cl+ 1 98.9996 -0.54
  103.0541 C8H7+ 1 103.0542 -1.31
  125.0151 C7H6Cl+ 1 125.0153 -1.39
  128.0619 C10H8+ 1 128.0621 -1.57
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.0399 63321784 635
  77.0384 1006724.7 10
  82.0398 3421210.8 34
  89.0385 8312581 83
  90.0462 1427921.9 14
  91.0541 10466456 105
  98.9996 3237138.8 32
  103.0541 6153126.5 61
  125.0151 99514432 999
  128.0619 3904434.5 39
//