ACCESSION: MSBNK-Eawag-EQ00352008
RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00g4-9100000000-e5bcfca03d9ad6e40dbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.22
  63.0228 C5H3+ 1 63.0229 -1.33
  65.0385 C5H5+ 1 65.0386 -1.36
  70.0399 C2H4N3+ 1 70.04 -0.68
  72.9839 C3H2Cl+ 1 72.984 -0.62
  74.9996 C3H4Cl+ 1 74.9996 -0.44
  77.0385 C6H5+ 1 77.0386 -0.56
  78.0465 C6H6+ 1 78.0464 0.75
  89.0385 C7H5+ 1 89.0386 -1.05
  90.0464 C7H6+ 1 90.0464 -0.51
  91.0541 C7H7+ 1 91.0542 -1.09
  98.9995 C5H4Cl+ 1 98.9996 -1
  102.0465 C8H6+ 1 102.0464 1.09
  115.0542 C9H7+ 1 115.0542 0.06
  125.015 C7H6Cl+ 1 125.0153 -1.63
  128.062 C10H8+ 1 128.0621 -0.62
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 1477370.2 65
  63.0228 7636766 341
  65.0385 5443017 243
  70.0399 18896984 843
  72.9839 3557384.2 158
  74.9996 1453813 64
  77.0385 3674850 164
  78.0465 1275960 56
  89.0385 22368942 999
  90.0464 8775559 391
  91.0541 3245460.8 144
  98.9995 13394981 598
  102.0465 1094102.2 48
  115.0542 1871202.8 83
  125.015 9267034 413
  128.062 2570254 114
//