ACCESSION: MSBNK-Eawag-EQ00032708
RECORD_TITLE: Tebuconazole; 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 327

CH$NAME: Tebuconazole
CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₂ClN₃O
CH$EXACT_MASS: 307.14514
CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
CH$LINK: CAS 80443-41-0
CH$LINK: CHEBI 83779
CH$LINK: KEGG C18489
CH$LINK: PUBCHEM CID:86102
CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77680

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$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 11.585 min

MS$FOCUSED_ION: BASE_PEAK 308.1526
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 754606480.66
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$SPLASH: splash10-00di-9000000000-0e31192d1d4b7096d96c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.36
  63.0229 C5H3+ 1 63.0229 0.25
  65.0386 C5H5+ 1 65.0386 0.93
  70.04 C2H4N3+ 1 70.04 0.49
  72.984 C3H2Cl+ 1 72.984 -0.02
  89.0386 C7H5+ 1 89.0386 0.5
  90.0465 C7H6+ 1 90.0464 0.61
  98.9997 C5H4Cl+ 1 98.9996 0.67
  115.0543 C9H7+ 1 115.0542 0.65
  125.0153 C7H6Cl+ 1 125.0153 0.04
  128.0619 C10H8+ 1 128.0621 -1.56
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0491 2078739.5 18
  63.0229 5910479 51
  65.0386 2405212.8 20
  70.04 114756728 999
  72.984 3292127 28
  89.0386 15897304 138
  90.0465 5236185 45
  98.9997 7079640.5 61
  115.0543 10039602 87
  125.0153 4459246 38
  128.0619 1212787.6 10
//