ACCESSION: MSBNK-Eawag-EQ00352009
RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-01w0-9000000000-270103ebcc54c280f98d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.13
  62.0152 C5H2+ 1 62.0151 1.28
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0385 C5H5+ 1 65.0386 -0.77
  70.0399 C2H4N3+ 1 70.04 -0.46
  72.9839 C3H2Cl+ 1 72.984 -0.72
  77.0386 C6H5+ 1 77.0386 -0.26
  78.0463 C6H6+ 1 78.0464 -0.81
  82.04 C3H4N3+ 1 82.04 0.29
  89.0385 C7H5+ 1 89.0386 -0.96
  90.0463 C7H6+ 1 90.0464 -0.76
  91.0541 C7H7+ 1 91.0542 -1.76
  98.9995 C5H4Cl+ 1 98.9996 -0.69
  125.0151 C7H6Cl+ 1 125.0153 -0.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 4270046 211
  62.0152 1267488.9 62
  63.0229 12795140 635
  65.0385 4180358.8 207
  70.0399 10246280 508
  72.9839 9146733 454
  77.0386 3156851.5 156
  78.0463 1461147 72
  82.04 748500 37
  89.0385 20122870 999
  90.0463 5615639.5 278
  91.0541 1426035.6 70
  98.9995 8330020.5 413
  125.0151 2217611.2 110
//