ACCESSION: MSBNK-Eawag_Additional_Specs-ET250001
RECORD_TITLE: Tebuconazole (TEB); LC-ESI-QFT; MS2; CE: 35; R=70000; [M+H]+
DATE: 2016.01.07
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2500

CH$NAME: Tebuconazole (TEB)
CH$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; Environmental Transformation Products
CH$FORMULA: C₁₆H₂₂ClN₃O
CH$EXACT_MASS: 307.1451
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$LINK: CAS 84808-29-7
CH$LINK: CHEBI 83779
CH$LINK: KEGG C18489
CH$LINK: PUBCHEM CID:86102
CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77680
CH$LINK: COMPTOX DTXSID9032113

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 308.1527
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
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 1.99.7

PK$SPLASH: splash10-00di-9001000000-e13ef8f0c2e2a0c43ede
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.56
  59.0493 C3H7O+ 1 59.0491 2.69
  70.04 C2H4N3+ 1 70.04 0.23
  71.0856 C5H11+ 1 71.0855 0.47
  83.0856 C6H11+ 1 83.0855 1.24
  115.0542 C9H7+ 1 115.0542 -0.14
  125.0153 C7H6Cl+ 1 125.0153 0.29
  125.0243 C3H8ClNO2+ 1 125.0238 4.18
  139.031 C8H8Cl+ 1 139.0309 0.54
  151.0309 C9H8Cl+ 1 151.0309 -0.16
  165.0466 C10H10Cl+ 1 165.0466 0.22
  308.1524 C16H23ClN3O+ 1 308.1524 -0.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0701 3229684.2 5
  59.0493 2898685.2 4
  70.04 622078912 999
  71.0856 696013.9 1
  83.0856 3778963.5 6
  115.0542 736048.3 1
  125.0153 21874154 35
  125.0243 1096241.2 1
  139.031 5775702.5 9
  151.0309 21623642 34
  165.0466 5555110.5 8
  308.1524 102623080 164
//