MassBank Record: ET250001



 Tebuconazole (TEB); LC-ESI-QFT; MS2; CE: 35; R=70000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
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 86102 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77680
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 70000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$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 //