ACCESSION: MSBNK-Eawag-EQ00355708
RECORD_TITLE: Triticonazole; 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 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 150 % (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-9100000000-71b18452b3881d3f5f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.04
  63.0229 C5H3+ 1 63.0229 -0.48
  65.0386 C5H5+ 1 65.0386 -0.36
  70.04 C2H4N3+ 1 70.04 -0.27
  72.984 C3H2Cl+ 1 72.984 0.61
  89.0385 C7H5+ 1 89.0386 -0.53
  90.0463 C7H6+ 1 90.0464 -1.09
  95.0492 C6H7O+ 2 95.0491 0.95
  98.9995 C5H4Cl+ 1 98.9996 -0.56
  115.0542 C9H7+ 1 115.0542 -0.14
  125.0152 C7H6Cl+ 1 125.0153 -0.27
  128.0621 C10H8+ 1 128.0621 -0.01
  139.054 C11H7+ 1 139.0542 -1.57
  141.0698 C11H9+ 1 141.0699 -0.86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.049 1334028.9 12
  63.0229 3654195.8 34
  65.0386 1159374.8 10
  70.04 107032336 999
  72.984 2063195.5 19
  89.0385 8660806 80
  90.0463 2355718.5 21
  95.0492 1557241.8 14
  98.9995 4911087.5 45
  115.0542 7203699 67
  125.0152 3187934 29
  128.0621 3975148 37
  139.054 1234451.2 11
  141.0698 1681147.5 15
//
