ACCESSION: MSBNK-Eawag-EQ00355703
RECORD_TITLE: Triticonazole; LC-ESI-QFT; MS2; CE: 45%; 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 3557

CH$NAME: Triticonazole
CH$NAME: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀ClN₃O
CH$EXACT_MASS: 317.1294899
CH$SMILES: CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
CH$IUPAC: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3
CH$LINK: CAS 131983-72-7
CH$LINK: PUBCHEM CID:86233
CH$LINK: INCHIKEY PPDBOQMNKNNODG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26461628

AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$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 10.349 min

MS$FOCUSED_ION: BASE_PEAK 318.1371
MS$FOCUSED_ION: PRECURSOR_M/Z 318.1368
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 794243410.97
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$SPLASH: splash10-00di-9000000000-2af5878936f50e6fe0a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.15
  70.04 C2H4N3+ 1 70.04 0.27
  125.0154 C7H6Cl+ 1 125.0153 0.77
  191.0624 C12H12Cl+ 1 191.0622 0.88
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.0492 4375226 12
  70.04 347588704 999
  125.0154 17623768 50
  191.0624 5948784.5 17
//